3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 75765
Use id=% instead of esmiles to print other entries.
mformula = C13H7O5
iupac = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 75765
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-46327-2022-7-25-9:14:5 (download)
lumo-restricted.cube-46327-2022-7-25-9:14:5 (download)
mo_orbital_nwchemarrows.out-532739-2022-8-3-8:42:43 (download)
image_resset: api/image_reset/75765
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 26110.900000 seconds (0 days 7 hours 15 minutes 10 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 75765
iupac = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O anion
mformula = C13H7O5
inchi = InChI=1S/C13H7O5/c14-6-2-1-3-9-10(6)12(17)11-7(15)4-5-8(16)13(11)18-9/h1-5,14-15H
inchikey = DFQCGOBWLPVLLA-UHFFFAOYSA-N
esmiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -876.028325 Hartrees
enthalpy correct.= 0.187087 Hartrees
entropy = 116.820 cal/mol-K
solvation energy = -75.951 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.899 kcal/mol
Honig cavity dispersion = 10.196 kcal/mol
ASA solvent accesible surface area = 407.845 Angstrom2
ASA solvent accesible volume = 387.081 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 25
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.36510
2 Stretch O1 H19 0.96225
3 Stretch C2 C3 1.39074
4 Stretch C2 C7 1.41630
5 Stretch C3 C4 1.39675
6 Stretch C3 H20 1.08405
7 Stretch C4 C5 1.37641
8 Stretch C4 H21 1.08227
9 Stretch C5 C6 1.40356
10 Stretch C5 H22 1.07965
11 Stretch C6 C7 1.40710
12 Stretch C6 O12 1.33523
13 Stretch C7 C8 1.49020
14 Stretch C8 O9 1.22445
15 Stretch C8 C10 1.47699
16 Stretch C10 C11 1.40920
17 Stretch C10 C17 1.41519
18 Stretch C11 O12 1.37578
19 Stretch C11 C13 1.44871
20 Stretch C13 O14 1.26499
21 Stretch C13 C15 1.42558
22 Stretch C15 C16 1.39192
23 Stretch C15 H23 1.08273
24 Stretch C16 C17 1.38542
25 Stretch C16 H24 1.08777
26 Stretch C17 O18 1.39025
27 Stretch O18 H25 0.96122
28 Bend C2 O1 H19 107.52881
29 Bend O1 C2 C3 119.50529
30 Bend O1 C2 C7 119.49867
31 Bend C3 C2 C7 120.99604
32 Bend C2 C3 C4 120.36295
33 Bend C2 C3 H20 119.25675
34 Bend C4 C3 H20 120.38030
35 Bend C3 C4 C5 120.50392
36 Bend C3 C4 H21 119.51898
37 Bend C5 C4 H21 119.97710
38 Bend C4 C5 C6 118.95316
39 Bend C4 C5 H22 122.64394
40 Bend C6 C5 H22 118.40290
41 Bend C5 C6 C7 122.50842
42 Bend C5 C6 O12 115.14213
43 Bend C7 C6 O12 122.34945
44 Bend C2 C7 C6 116.67550
45 Bend C2 C7 C8 123.87211
46 Bend C6 C7 C8 119.45239
47 Bend C7 C8 O9 121.29789
48 Bend C7 C8 C10 115.18140
49 Bend O9 C8 C10 123.52071
50 Bend C8 C10 C11 119.89428
51 Bend C8 C10 C17 122.74359
52 Bend C11 C10 C17 117.36214
53 Bend C10 C11 O12 121.17265
54 Bend C10 C11 C13 126.09901
55 Bend O12 C11 C13 112.72834
56 Bend C6 O12 C11 121.94983
57 Bend C11 C13 O14 123.03073
58 Bend C11 C13 C15 112.03415
59 Bend O14 C13 C15 124.93512
60 Bend C13 C15 C16 123.02124
61 Bend C13 C15 H23 116.90847
62 Bend C16 C15 H23 120.07029
63 Bend C15 C16 C17 122.55701
64 Bend C15 C16 H24 119.10925
65 Bend C17 C16 H24 118.33374
66 Bend C10 C17 C16 118.92645
67 Bend C10 C17 O18 120.63891
68 Bend C16 C17 O18 120.43463
69 Bend C17 O18 H25 106.22696
70 Dihedral O1 C2 C3 C4 -179.99582
71 Dihedral O1 C2 C3 H20 0.00205
72 Dihedral O1 C2 C7 C6 179.99150
73 Dihedral O1 C2 C7 C8 -0.01583
74 Dihedral C2 C3 C4 C5 0.00276
75 Dihedral C2 C3 C4 H21 -179.99830
76 Dihedral C2 C7 C6 C5 0.00628
77 Dihedral C2 C7 C6 O12 -179.99292
78 Dihedral C2 C7 C8 O9 0.00307
79 Dihedral C2 C7 C8 C10 -179.99607
80 Dihedral C3 C2 O1 H19 -0.03047
81 Dihedral C3 C2 C7 C6 -0.00571
82 Dihedral C3 C2 C7 C8 179.98696
83 Dihedral C3 C4 C5 C6 -0.00227
84 Dihedral C3 C4 C5 H22 179.99735
85 Dihedral C4 C3 C2 C7 0.00140
86 Dihedral C4 C5 C6 C7 -0.00241
87 Dihedral C4 C5 C6 O12 179.99685
88 Dihedral C5 C4 C3 H20 -179.99508
89 Dihedral C5 C6 C7 C8 -179.98673
90 Dihedral C5 C6 O12 C11 179.98622
91 Dihedral C6 C5 C4 H21 179.99880
92 Dihedral C6 C7 C8 O9 179.99554
93 Dihedral C6 C7 C8 C10 -0.00359
94 Dihedral C6 O12 C11 C10 0.00398
95 Dihedral C6 O12 C11 C13 -179.99494
96 Dihedral C7 C2 O1 H19 179.97228
97 Dihedral C7 C2 C3 H20 179.99926
98 Dihedral C7 C6 C5 H22 179.99796
99 Dihedral C7 C6 O12 C11 -0.01452
100 Dihedral C7 C8 C10 C11 -0.00607
101 Dihedral C7 C8 C10 C17 179.99568
102 Dihedral C8 C7 C6 O12 0.01407
103 Dihedral C8 C10 C11 O12 0.00635
104 Dihedral C8 C10 C11 C13 -179.99489
105 Dihedral C8 C10 C17 C16 179.99449
106 Dihedral C8 C10 C17 O18 -0.00337
107 Dihedral O9 C8 C10 C11 179.99482
108 Dihedral O9 C8 C10 C17 -0.00343
109 Dihedral C10 C11 C13 O14 179.99871
110 Dihedral C10 C11 C13 C15 -0.00169
111 Dihedral C10 C17 C16 C15 0.00278
112 Dihedral C10 C17 C16 H24 -179.99674
113 Dihedral C10 C17 O18 H25 -179.96110
114 Dihedral C11 C10 C17 C16 -0.00380
115 Dihedral C11 C10 C17 O18 179.99834
116 Dihedral C11 C13 C15 C16 0.00038
117 Dihedral C11 C13 C15 H23 179.99975
118 Dihedral O12 C6 C5 H22 -0.00278
119 Dihedral O12 C11 C10 C17 -179.99531
120 Dihedral O12 C11 C13 O14 -0.00244
121 Dihedral O12 C11 C13 C15 179.99716
122 Dihedral C13 C11 C10 C17 0.00345
123 Dihedral C13 C15 C16 C17 -0.00103
124 Dihedral C13 C15 C16 H24 179.99849
125 Dihedral O14 C13 C15 C16 179.99997
126 Dihedral O14 C13 C15 H23 -0.00066
127 Dihedral C15 C16 C17 O18 -179.99935
128 Dihedral C16 C17 O18 H25 0.04107
129 Dihedral C17 C16 C15 H23 179.99962
130 Dihedral O18 C17 C16 H24 0.00113
131 Dihedral H20 C3 C4 H21 0.00386
132 Dihedral H21 C4 C5 H22 -0.00159
133 Dihedral H23 C15 C16 H24 -0.00086
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 75765
iupac = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O anion
mformula = C13H7O5
InChI = InChI=1S/C13H7O5/c14-6-2-1-3-9-10(6)12(17)11-7(15)4-5-8(16)13(11)18-9/h1-5,14-15H
smiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O
esmiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.43 eV
---- ----
--- -- ---
----------
---- ----
--- -- ---
--- -- ---
6 - - - -
- - - - --
- - - - --
- - - - --
- - - - --
6 - - - -
-- -- -- -
7 - - - -
8 - - - -
10 - - - -
10 - - - -
9 - - - -
9 - - - -
8 - - - -
8 - - - -
8 - - - -
13 - - - -
12 - - - -
12 - - - -
12 - - - -
10 - - - -
8 - - - -
13 - - - -
19 - - - -
17 - - - -
18 - - - -
13 - - - -
6 - - - -
---------- LUMO= -1.95 eV
HOMO= -4.99 eV ++++++++++
+ + + + ++
++++ ++++
9 + + + +
8 + + + +
++ ++ ++ +
+++ ++ +++
+++ ++ +++
+++ ++ +++
++++++++++
++++++++++
++++++++++
+++ ++ +++
-30.57 eV ++++++++++
spin eig occ ---------------------------- restricted -30.57 2.00 restricted -29.41 2.00 restricted -28.91 2.00 restricted -28.48 2.00 restricted -27.04 2.00 restricted -23.76 2.00 restricted -23.16 2.00 restricted -21.51 2.00 restricted -21.17 2.00 restricted -20.55 2.00 restricted -19.54 2.00 restricted -18.19 2.00 restricted -18.02 2.00 restricted -17.01 2.00 restricted -16.40 2.00 restricted -15.97 2.00 restricted -15.47 2.00 restricted -14.44 2.00 restricted -14.05 2.00 restricted -13.73 2.00 restricted -13.37 2.00 restricted -13.30 2.00 restricted -13.11 2.00 restricted -12.73 2.00 restricted -12.30 2.00 restricted -11.88 2.00 restricted -11.76 2.00 restricted -11.69 2.00 restricted -11.52 2.00 restricted -11.23 2.00 restricted -10.84 2.00 restricted -10.76 2.00 restricted -10.58 2.00 restricted -10.32 2.00 restricted -10.31 2.00 restricted -10.03 2.00 restricted -9.91 2.00 restricted -9.38 2.00 restricted -8.26 2.00 restricted -7.38 2.00 restricted -7.30 2.00 restricted -7.21 2.00 restricted -6.72 2.00 restricted -6.44 2.00 restricted -4.99 2.00 restricted -1.95 0.00 restricted -0.90 0.00 restricted -0.20 0.00 restricted -0.17 0.00 restricted 0.01 0.00 restricted 0.19 0.00 restricted 0.40 0.00 restricted 0.45 0.00 restricted 0.45 0.00 restricted 0.96 0.00 restricted 1.08 0.00 restricted 1.09 0.00 restricted 1.17 0.00 restricted 1.30 0.00 restricted 1.56 0.00 restricted 1.74 0.00 restricted 1.83 0.00 restricted 1.97 0.00 restricted 2.00 0.00 restricted 2.40 0.00 restricted 2.50 0.00 restricted 2.51 0.00 restricted 2.82 0.00 restricted 2.88 0.00 restricted 2.97 0.00 restricted 2.97 0.00 restricted 3.07 0.00 restricted 3.16 0.00 restricted 3.32 0.00 restricted 3.39 0.00 restricted 3.42 0.00 restricted 3.52 0.00 restricted 3.66 0.00 restricted 3.77 0.00 restricted 3.81 0.00 restricted 3.93 0.00 restricted 4.24 0.00 restricted 4.30 0.00 restricted 4.43 0.00 restricted 4.53 0.00 restricted 4.60 0.00 restricted 4.63 0.00 restricted 4.71 0.00 restricted 4.75 0.00 restricted 4.84 0.00 restricted 5.08 0.00 restricted 5.15 0.00 restricted 5.15 0.00 restricted 5.56 0.00 restricted 5.70 0.00 restricted 5.84 0.00 restricted 6.02 0.00 restricted 6.11 0.00 restricted 6.34 0.00 restricted 6.34 0.00 restricted 6.56 0.00 restricted 6.71 0.00 restricted 6.78 0.00 restricted 6.86 0.00 restricted 6.96 0.00 restricted 7.08 0.00 restricted 7.19 0.00 restricted 7.25 0.00 restricted 7.41 0.00 restricted 7.48 0.00 restricted 7.54 0.00 restricted 7.67 0.00 restricted 7.83 0.00 restricted 7.93 0.00 restricted 8.05 0.00 restricted 8.15 0.00 restricted 8.21 0.00 restricted 8.30 0.00 restricted 8.37 0.00 restricted 8.56 0.00 restricted 8.71 0.00 restricted 8.72 0.00 restricted 8.77 0.00 restricted 8.86 0.00 restricted 9.04 0.00 restricted 9.28 0.00 restricted 9.41 0.00 restricted 9.44 0.00 restricted 9.73 0.00 restricted 10.16 0.00 restricted 10.22 0.00 restricted 10.40 0.00 restricted 10.64 0.00 restricted 10.91 0.00 restricted 11.17 0.00 restricted 11.50 0.00 restricted 11.55 0.00 restricted 11.79 0.00 restricted 12.16 0.00 restricted 12.30 0.00 restricted 12.61 0.00 restricted 13.09 0.00 restricted 13.17 0.00 restricted 13.67 0.00 restricted 13.81 0.00 restricted 13.89 0.00 restricted 14.07 0.00 restricted 14.20 0.00 restricted 14.30 0.00 restricted 14.41 0.00 restricted 14.64 0.00 restricted 14.98 0.00 restricted 15.11 0.00 restricted 15.28 0.00 restricted 15.38 0.00 restricted 15.65 0.00 restricted 15.69 0.00 restricted 15.72 0.00 restricted 16.03 0.00 restricted 16.04 0.00 restricted 16.22 0.00 restricted 16.37 0.00 restricted 16.47 0.00 restricted 16.48 0.00 restricted 16.80 0.00 restricted 16.82 0.00 restricted 16.91 0.00 restricted 17.33 0.00 restricted 17.36 0.00 restricted 17.38 0.00 restricted 17.54 0.00 restricted 17.54 0.00 restricted 17.87 0.00 restricted 18.09 0.00 restricted 18.57 0.00 restricted 18.58 0.00 restricted 18.87 0.00 restricted 18.98 0.00 restricted 19.29 0.00 restricted 19.31 0.00 restricted 19.72 0.00 restricted 19.84 0.00 restricted 19.97 0.00 restricted 20.09 0.00 restricted 20.22 0.00 restricted 20.39 0.00 restricted 20.60 0.00 restricted 20.91 0.00 restricted 20.99 0.00 restricted 21.05 0.00 restricted 21.19 0.00 restricted 21.34 0.00 restricted 21.49 0.00 restricted 21.67 0.00 restricted 21.89 0.00 restricted 22.09 0.00 restricted 22.20 0.00 restricted 22.31 0.00 restricted 22.36 0.00 restricted 22.61 0.00 restricted 22.77 0.00 restricted 22.85 0.00 restricted 23.16 0.00 restricted 23.78 0.00 restricted 23.86 0.00 restricted 23.87 0.00 restricted 24.08 0.00 restricted 24.72 0.00 restricted 24.88 0.00 restricted 25.01 0.00 restricted 25.26 0.00 restricted 25.72 0.00 restricted 25.94 0.00 restricted 26.11 0.00 restricted 26.35 0.00 restricted 26.52 0.00 restricted 26.58 0.00 restricted 27.15 0.00 restricted 27.20 0.00 restricted 27.20 0.00 restricted 27.65 0.00 restricted 27.78 0.00 restricted 28.29 0.00 restricted 28.62 0.00 restricted 28.88 0.00 restricted 29.11 0.00 restricted 29.29 0.00 restricted 29.77 0.00 restricted 29.97 0.00 restricted 30.17 0.00 restricted 30.30 0.00 restricted 30.39 0.00 restricted 30.46 0.00 restricted 30.63 0.00 restricted 30.73 0.00 restricted 30.96 0.00 restricted 31.22 0.00 restricted 31.39 0.00 restricted 31.51 0.00 restricted 31.68 0.00 restricted 31.93 0.00 restricted 32.52 0.00 restricted 32.76 0.00 restricted 33.11 0.00 restricted 33.19 0.00 restricted 33.32 0.00 restricted 33.49 0.00 restricted 33.76 0.00 restricted 33.87 0.00 restricted 33.98 0.00 restricted 34.38 0.00 restricted 34.72 0.00 restricted 34.77 0.00 restricted 34.84 0.00 restricted 34.94 0.00 restricted 35.19 0.00 restricted 35.59 0.00 restricted 35.96 0.00 restricted 35.99 0.00 restricted 35.99 0.00 restricted 36.15 0.00 restricted 36.54 0.00 restricted 36.83 0.00 restricted 37.04 0.00 restricted 37.31 0.00 restricted 37.61 0.00 restricted 37.74 0.00 restricted 37.83 0.00 restricted 38.11 0.00 restricted 38.51 0.00 restricted 38.80 0.00 restricted 39.06 0.00 restricted 39.65 0.00 restricted 39.96 0.00 restricted 40.26 0.00 restricted 40.26 0.00 restricted 40.49 0.00 restricted 40.99 0.00 restricted 41.25 0.00 restricted 41.51 0.00 restricted 42.67 0.00 restricted 42.91 0.00 restricted 42.95 0.00 restricted 43.08 0.00 restricted 43.74 0.00 restricted 44.15 0.00 restricted 44.76 0.00 restricted 45.05 0.00 restricted 45.61 0.00 restricted 46.03 0.00 restricted 46.34 0.00 restricted 46.98 0.00 restricted 47.08 0.00 restricted 47.33 0.00 restricted 47.68 0.00 restricted 48.23 0.00 restricted 48.52 0.00 restricted 48.64 0.00 restricted 49.04 0.00 restricted 49.43 0.00 restricted 50.15 0.00 restricted 50.98 0.00 restricted 51.34 0.00 restricted 51.98 0.00 restricted 52.30 0.00 restricted 52.37 0.00 restricted 52.50 0.00 restricted 52.85 0.00 restricted 53.54 0.00 restricted 53.83 0.00 restricted 54.01 0.00 restricted 54.21 0.00 restricted 54.97 0.00 restricted 55.18 0.00 restricted 55.92 0.00 restricted 56.75 0.00 restricted 56.95 0.00 restricted 57.66 0.00 restricted 59.53 0.00 restricted 59.86 0.00 restricted 61.07 0.00 restricted 62.50 0.00 restricted 62.71 0.00 restricted 64.04 0.00 restricted 64.72 0.00 restricted 65.87 0.00 restricted 67.43 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 75 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 69.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 68.97 19.00 69.00 50.00 68.61 18.61 69.00 100.00 68.05 18.05 69.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 108.119 kcal/mol ( 0.172299) vibrational contribution to enthalpy correction = 115.030 kcal/mol ( 0.183312) vibrational contribution to Entropy = 41.606 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.183316 kcal/mol ( 115.033 kcal/mol)
- model vibrational DOS enthalpy correction = 0.183350 kcal/mol ( 115.054 kcal/mol)
- vibrational DOS Entropy = 0.000067 ( 41.791 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 41.847 cal/mol-k)
- original gas Energy = -876.028325 (-549716.069 kcal/mol)
- original gas Enthalpy = -875.841238 (-549598.670 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -875.841234 (-549598.668 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -875.841201 (-549598.647 kcal/mol, delta= 0.024)
- original gas Entropy = 0.000186 ( 116.820 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000186 ( 117.005 cal/mol-k,delta= 0.185)
- model DOS gas Entropy = 0.000187 ( 117.060 cal/mol-k,delta= 0.240)
- original gas Free Energy = -875.896743 (-549633.500 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -875.896827 (-549633.553 kcal/mol, delta= -0.052)
- model DOS gas Free Energy = -875.896820 (-549633.548 kcal/mol, delta= -0.048)
- original sol Free Energy = -876.017778 (-549709.451 kcal/mol)
- unadjusted DOS sol Free Energy = -876.017862 (-549709.503 kcal/mol)
- model DOS sol Free Energy = -876.017855 (-549709.499 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.183092 kcal/mol ( 114.892 kcal/mol)
- model vibrational DOS enthalpy correction = 0.183537 kcal/mol ( 115.172 kcal/mol)
- vibrational DOS Entropy = 0.000066 ( 41.660 cal/mol-k)
- model vibrational DOS Entropy = 0.000068 ( 42.404 cal/mol-k)
- original gas Energy = -876.028325 (-549716.069 kcal/mol)
- original gas Enthalpy = -875.841238 (-549598.670 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -875.841459 (-549598.809 kcal/mol, delta= -0.138)
- model DOS gas Enthalpy = -875.841013 (-549598.529 kcal/mol, delta= 0.141)
- original gas Entropy = 0.000186 ( 116.820 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000186 ( 116.874 cal/mol-k,delta= 0.054)
- model DOS gas Entropy = 0.000187 ( 117.618 cal/mol-k,delta= 0.798)
- original gas Free Energy = -875.896743 (-549633.500 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -875.896989 (-549633.655 kcal/mol, delta= -0.154)
- model DOS gas Free Energy = -875.896897 (-549633.597 kcal/mol, delta= -0.097)
- original sol Free Energy = -876.017778 (-549709.451 kcal/mol)
- unadjusted DOS sol Free Energy = -876.018024 (-549709.605 kcal/mol)
- model DOS sol Free Energy = -876.017933 (-549709.548 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.182869 kcal/mol ( 114.752 kcal/mol)
- model vibrational DOS enthalpy correction = 0.183970 kcal/mol ( 115.443 kcal/mol)
- vibrational DOS Entropy = 0.000064 ( 40.283 cal/mol-k)
- model vibrational DOS Entropy = 0.000067 ( 42.058 cal/mol-k)
- original gas Energy = -876.028325 (-549716.069 kcal/mol)
- original gas Enthalpy = -875.841238 (-549598.670 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -875.841681 (-549598.948 kcal/mol, delta= -0.278)
- model DOS gas Enthalpy = -875.840581 (-549598.258 kcal/mol, delta= 0.412)
- original gas Entropy = 0.000186 ( 116.820 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000184 ( 115.497 cal/mol-k,delta= -1.323)
- model DOS gas Entropy = 0.000187 ( 117.272 cal/mol-k,delta= 0.452)
- original gas Free Energy = -875.896743 (-549633.500 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -875.896558 (-549633.384 kcal/mol, delta= 0.116)
- model DOS gas Free Energy = -875.896301 (-549633.222 kcal/mol, delta= 0.278)
- original sol Free Energy = -876.017778 (-549709.451 kcal/mol)
- unadjusted DOS sol Free Energy = -876.017593 (-549709.335 kcal/mol)
- model DOS sol Free Energy = -876.017336 (-549709.173 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.551
2 -0.000 0.682
3 -0.000 0.449
4 0.000 0.736
5 0.000 0.260
6 0.000 0.101
7 33.110 1.182
8 59.980 0.397
9 107.370 0.004
10 125.940 0.290
11 181.900 0.729
12 222.920 0.505
13 252.600 4.144
14 270.030 0.499
15 275.810 8.862
16 287.430 1.301
17 315.010 0.506
18 349.580 0.284
19 363.550 0.587
20 391.840 13.376
21 416.560 0.418
22 445.420 1.269
23 482.260 2.820
24 491.040 0.480
25 495.460 2.861
26 508.460 0.505
27 535.850 0.562
28 592.300 1.554
29 595.770 2.432
30 633.010 0.085
31 646.570 5.098
32 665.670 0.375
33 702.710 2.814
34 737.160 8.533
35 753.220 8.938
36 781.230 2.269
37 789.870 3.318
38 809.040 6.718
39 839.660 0.031
40 849.220 2.919
41 896.740 0.101
42 907.960 8.804
43 959.920 0.092
44 974.870 15.795
45 1027.750 32.516
46 1094.570 7.330
47 1106.330 8.653
48 1154.030 11.080
49 1168.640 10.265
50 1183.760 2.547
51 1201.480 14.614
52 1221.770 2.750
53 1238.950 4.390
54 1275.440 4.501
55 1296.100 23.927
56 1328.110 62.817
57 1356.540 15.647
58 1381.380 34.765
59 1403.420 19.118
60 1433.940 11.740
61 1489.250 61.678
62 1506.090 13.546
63 1531.910 38.842
64 1576.120 32.742
65 1603.900 44.893
66 1620.440 3.271
67 1636.970 48.864
68 1691.090 66.518
69 3095.480 6.583
70 3136.010 2.704
71 3166.430 9.308
72 3174.980 3.640
73 3209.390 2.296
74 3797.490 10.581
75 3811.930 23.637
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DFQCGOBWLPVLLA-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21384 355.723 348.251 340.560 -306.518 34.043 AB --> A + B "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [H] ^{1}"
21383 355.723 348.251 340.560 -306.518 34.043 AB --> A + B "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [H] ^{1}"
16762 -41.334 -41.952 -43.468 42.527 -0.941 AB + C --> AC + B "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + O"
13392 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13391 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13390 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13389 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13388 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13387 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13386 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13385 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13384 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13383 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13382 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13381 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13380 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13379 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13378 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13377 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6297 399.701 393.278 385.922 -262.392 24.930 AB --> A + B "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O mult{2} + [H] ^{1} + [SHE]"
6296 399.701 393.278 385.922 -262.392 24.930 AB --> A + B "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O mult{2} + [H] ^{1} + [SHE]"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.