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
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The id(s) for emsiles = COc1c[c]ccc1O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 60627
Use id=% instead of esmiles to print other entries.
mformula = C7H7O2
iupac = 2-methoxyphenol anion
PubChem = 460
PubChem LCSS = 460
cas = 8021-39-4
kegg = C15572 D00117
synonyms = guaiacol; 2-Methoxyphenol; 90-05-1; o-Methoxyphenol; 2-Hydroxyanisole; Phenol, 2-methoxy-; Pyrocatechol monomethyl ether; Methylcatechol; Guaiastil; Anastil; Guaicol; 1-Hydroxy-2-methoxybenzene; Pyroguaiac acid; o-Guaiacol; o-Hydroxyanisole; Guaicolina; Guajol; Guasol; Phenol, o-methoxy-; Catechol monomethyl ether; O-Methyl catechol; CREOSOTE, WOOD; Methoxyphenol; Guajakol; 2-Methoxy-Phenol; 8021-39-4; Hydroxyanisole; Phenol, methoxy-; FEMA No. 2532; Methylcatachol; Creodon; ortho-Guaiacol; UNII-6JKA7MAH9C; 2-methoxy phenol; NSC 3815; MFCD00002185; Guaiacol (JAN); Creodon (TN); 6JKA7MAH9C; Guaiacol (2-Methoxyphenol); CHEMBL13766; CHEBI:28591; NSC-3815; Guaiacol, 99+%; NCGC00090827-02; NCGC00090827-04; Guajacol; Wood creosote; DSSTox_CID_3113; DSSTox_RID_76880; Guajakol [Czech]; DSSTox_GSID_23113; Creosote, beechwood; Guaiacol (natural); Pyrocatechol methyl ester; CAS-90-05-1; CCRIS 2943; Guaiacol [JAN:NF]; HSDB 4241; SR-01000838056; EINECS 201-964-7; guiacol; methoxy phenol; 6-methoxyphenol; hydroxyl anisole; AI3-05615; Nat.Guaiacol; o-Guiacol; o--methoxyphenol; orthomethoxyphenol; o-methoxy-Phenol; 2-methoxyphenol;; ortho-methoxyphenol; Guaiacol,(S); JZ3; 2-(methyloxy)phenol; 2-methoxyl-4-vinylphenol; Catechol mono methyl ether; bmse000436; bmse010027; 2-methoxyphenol (guaiacol); EC 201-964-7; Guaiacol, puriss., 99%; WLN: QR BO1; DSSTox_RID_77552; 1- hydroxy-2-methoxybenzene; 3-methoxy-4-hydroxy benzene; DSSTox_GSID_24853; SCHEMBL21626; ghl.PD_Mitscher_leg0.900; guaiacol (liquid) extra pure; Guaiacol, oxidation indicator; KSC204S1J; MLS001055375; DTXSID0023113; CTK1A4914; KS-00000KSX; NSC3815; Guaiacol, natural, >=99%, FG; HMS2089D18; HMS2233P04; HMS3372N11; HMS3715E11; Pharmakon1600-01506165; a hydroxlyated aryl lignin fragment; ACMC-209784; BCP27082; CS-D1347; HY-N1380; STR03604; Tox21_111031; Tox21_201136; Tox21_202990; Tox21_400004; ANW-13634; BDBM50240369; NSC760376; s3872; SBB058681; STL281868; ZINC13512224; AKOS000118831; CCG-214035; DB11359; EBD2205193; MCULE-5627336368; NSC-760376; PS-3252; Guaiacol, SAJ first grade, >=98.0%; NCGC00090827-01; NCGC00090827-03; NCGC00090827-05; NCGC00090827-06; NCGC00090827-07; NCGC00258688-01; NCGC00260535-01; 26638-03-9; 9009-62-5; AK114448; Guaiacol, Vetec(TM) reagent grade, 98%; SC-18105; SMR000059155; CAS-8021-39-4; DB-024854; FT-0626815; FT-0671312; M0121; ST50214385; 7519-EP2292227A2; 7519-EP2295426A1; 7519-EP2295427A1; 7519-EP2305636A1; 7519-EP2305683A1; 7519-EP2308857A1; 7519-EP2308861A1; 7519-EP2311821A1; 7519-EP2311839A1; 7519-EP2314584A1; 7519-EP2314589A1; 7519-EP2316470A2; 7519-EP2316832A1; 7519-EP2316833A1; 7519-EP2316837A1; C01502; C15572; D00117; 2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole; AB00876226-06; AB00876226_07; 196981-EP2269977A2; 196981-EP2371803A1; 196981-EP2377843A1; A843426; Q412403; Q-100002; SR-01000838056-2; SR-01000838056-3; F2173-0425; Guaiacol, European Pharmacopoeia (EP) Reference Standard; UNII-3JYG22FD73 component LHGVFZTZFXWLCP-UHFFFAOYSA-N; Guaiacol, United States Pharmacopeia (USP) Reference Standard; Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material; 1065474-88-5
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 = 60627
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-810728-2021-3-26-16:37:2 (download)
homo-restricted.cube-810728-2021-3-26-16:37:2 (download)
cosmo.xyz-810728-2021-3-26-16:37:2 (download)
mo_orbital_nwchemarrows-2021-7-23-5-52-125941.out-158614-2021-7-23-6:37:32 (download)
image_resset: api/image_reset/60627
Calculation performed by Eric Bylaska - we17661.emsl.pnl.gov
Numbers of cpus used for calculation = 8
Calculation walltime = 72717.500000 seconds (0 days 20 hours 11 minutes 57 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60627
iupac = 2-methoxyphenol anion
mformula = C7H7O2
inchi = InChI=1S/C7H7O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5,8H,1H3
inchikey = RQLDRFFCLFFART-UHFFFAOYSA-N
esmiles = COc1c[c]ccc1O 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 = -421.480100 Hartrees
enthalpy correct.= 0.130660 Hartrees
entropy = 88.871 cal/mol-K
solvation energy = -74.118 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.342 kcal/mol
Honig cavity dispersion = 7.411 kcal/mol
ASA solvent accesible surface area = 296.445 Angstrom2
ASA solvent accesible volume = 276.958 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 16
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.41660
2 Stretch C1 H10 1.09136
3 Stretch C1 H11 1.09574
4 Stretch C1 H12 1.09362
5 Stretch O2 C3 1.40256
6 Stretch C3 C4 1.39856
7 Stretch C3 C8 1.39217
8 Stretch C4 C5 1.41078
9 Stretch C4 H13 1.09083
10 Stretch C5 C6 1.41065
11 Stretch C6 C7 1.40121
12 Stretch C6 H14 1.09145
13 Stretch C7 C8 1.38955
14 Stretch C7 H15 1.09297
15 Stretch C8 O9 1.39875
16 Stretch O9 H16 0.96141
17 Bend O2 C1 H10 107.00186
18 Bend O2 C1 H11 110.99977
19 Bend O2 C1 H12 111.57710
20 Bend H10 C1 H11 109.08502
21 Bend H10 C1 H12 109.12805
22 Bend H11 C1 H12 108.99000
23 Bend C1 O2 C3 113.80919
24 Bend O2 C3 C4 120.28967
25 Bend O2 C3 C8 120.10792
26 Bend C4 C3 C8 119.56944
27 Bend C3 C4 C5 125.09704
28 Bend C3 C4 H13 114.50320
29 Bend C5 C4 H13 120.39768
30 Bend C4 C5 C6 112.39538
31 Bend C5 C6 C7 124.31558
32 Bend C5 C6 H14 119.71782
33 Bend C7 C6 H14 115.96657
34 Bend C6 C7 C8 120.27761
35 Bend C6 C7 H15 121.03164
36 Bend C8 C7 H15 118.69050
37 Bend C3 C8 C7 118.34301
38 Bend C3 C8 O9 119.43230
39 Bend C7 C8 O9 122.22462
40 Bend C8 O9 H16 106.50384
41 Dihedral C1 O2 C3 C4 -105.80581
42 Dihedral C1 O2 C3 C8 76.29151
43 Dihedral O2 C3 C4 C5 -178.33905
44 Dihedral O2 C3 C4 H13 1.13550
45 Dihedral O2 C3 C8 C7 178.33978
46 Dihedral O2 C3 C8 O9 -1.57118
47 Dihedral C3 O2 C1 H10 178.15067
48 Dihedral C3 O2 C1 H11 59.22922
49 Dihedral C3 O2 C1 H12 -62.54833
50 Dihedral C3 C4 C5 C6 0.06753
51 Dihedral C3 C8 C7 C6 -0.09301
52 Dihedral C3 C8 C7 H15 -179.91456
53 Dihedral C3 C8 O9 H16 179.14180
54 Dihedral C4 C3 C8 C7 0.42196
55 Dihedral C4 C3 C8 O9 -179.48899
56 Dihedral C4 C5 C6 C7 0.28682
57 Dihedral C4 C5 C6 H14 -179.65027
58 Dihedral C5 C4 C3 C8 -0.42508
59 Dihedral C5 C6 C7 C8 -0.28289
60 Dihedral C5 C6 C7 H15 179.53442
61 Dihedral C6 C5 C4 H13 -179.37814
62 Dihedral C6 C7 C8 O9 179.81532
63 Dihedral C7 C8 O9 H16 -0.76556
64 Dihedral C8 C3 C4 H13 179.04947
65 Dihedral C8 C7 C6 H14 179.65633
66 Dihedral O9 C8 C7 H15 -0.00623
67 Dihedral H14 C6 C7 H15 -0.52636
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60627
iupac = 2-methoxyphenol anion
mformula = C7H7O2
InChI = InChI=1S/C7H7O2/c1-9-7-5-3-2-4-6(7)8/h2,4-5,8H,1H3
smiles = COc1c[c]ccc1O
esmiles = COc1c[c]ccc1O 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
---------- 67.33 eV
---- ----
----------
----------
----------
----------
---- ----
---- ----
---- ----
---- ----
-- -- -- -
---- ----
- - - - --
- - - - --
7 - - - -
6 - - - -
6 - - - -
6 - - - -
6 - - - -
- - - - --
-- -- -- -
-- -- -- -
- - - - --
- - - - --
8 - - - -
9 - - - -
9 - - - -
- - - - --
- - - - --
10 - - - -
9 - - - -
13 - - - -
11 - - - -
9 - - - - LUMO= -0.39 eV
HOMO= -5.34 eV ++++ ++++
++++ ++++
+++ ++ +++
+ + + + ++
+++ ++ +++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
-29.14 eV ++++ ++++
spin eig occ ---------------------------- restricted -29.14 2.00 restricted -28.63 2.00 restricted -22.92 2.00 restricted -20.38 2.00 restricted -19.73 2.00 restricted -18.72 2.00 restricted -16.85 2.00 restricted -15.80 2.00 restricted -14.75 2.00 restricted -13.71 2.00 restricted -13.12 2.00 restricted -12.86 2.00 restricted -12.17 2.00 restricted -11.65 2.00 restricted -11.53 2.00 restricted -11.10 2.00 restricted -10.67 2.00 restricted -10.00 2.00 restricted -9.15 2.00 restricted -8.98 2.00 restricted -8.06 2.00 restricted -6.79 2.00 restricted -6.14 2.00 restricted -5.34 2.00 restricted -0.39 0.00 restricted -0.27 0.00 restricted 0.08 0.00 restricted 0.23 0.00 restricted 0.23 0.00 restricted 0.54 0.00 restricted 0.83 0.00 restricted 1.07 0.00 restricted 1.09 0.00 restricted 1.47 0.00 restricted 1.59 0.00 restricted 1.82 0.00 restricted 2.11 0.00 restricted 2.36 0.00 restricted 2.53 0.00 restricted 2.68 0.00 restricted 2.91 0.00 restricted 2.98 0.00 restricted 3.15 0.00 restricted 3.29 0.00 restricted 3.40 0.00 restricted 3.42 0.00 restricted 3.56 0.00 restricted 3.68 0.00 restricted 3.96 0.00 restricted 4.05 0.00 restricted 4.09 0.00 restricted 4.24 0.00 restricted 4.28 0.00 restricted 4.41 0.00 restricted 4.59 0.00 restricted 4.86 0.00 restricted 5.20 0.00 restricted 5.32 0.00 restricted 5.44 0.00 restricted 5.52 0.00 restricted 5.76 0.00 restricted 6.02 0.00 restricted 6.19 0.00 restricted 6.58 0.00 restricted 6.84 0.00 restricted 7.18 0.00 restricted 7.43 0.00 restricted 7.61 0.00 restricted 7.87 0.00 restricted 8.04 0.00 restricted 8.14 0.00 restricted 8.32 0.00 restricted 8.48 0.00 restricted 8.62 0.00 restricted 9.07 0.00 restricted 9.18 0.00 restricted 9.83 0.00 restricted 9.87 0.00 restricted 10.10 0.00 restricted 10.53 0.00 restricted 10.84 0.00 restricted 11.33 0.00 restricted 11.97 0.00 restricted 12.08 0.00 restricted 12.61 0.00 restricted 13.18 0.00 restricted 13.39 0.00 restricted 13.52 0.00 restricted 13.66 0.00 restricted 13.77 0.00 restricted 14.25 0.00 restricted 14.59 0.00 restricted 14.95 0.00 restricted 15.03 0.00 restricted 15.13 0.00 restricted 15.28 0.00 restricted 15.45 0.00 restricted 15.72 0.00 restricted 15.81 0.00 restricted 16.01 0.00 restricted 16.27 0.00 restricted 16.46 0.00 restricted 16.47 0.00 restricted 17.02 0.00 restricted 17.17 0.00 restricted 17.48 0.00 restricted 17.76 0.00 restricted 18.00 0.00 restricted 18.13 0.00 restricted 18.38 0.00 restricted 18.52 0.00 restricted 19.08 0.00 restricted 19.11 0.00 restricted 19.49 0.00 restricted 20.01 0.00 restricted 20.32 0.00 restricted 20.90 0.00 restricted 21.13 0.00 restricted 21.42 0.00 restricted 21.82 0.00 restricted 22.39 0.00 restricted 22.89 0.00 restricted 23.10 0.00 restricted 23.55 0.00 restricted 24.17 0.00 restricted 24.64 0.00 restricted 25.59 0.00 restricted 25.76 0.00 restricted 26.39 0.00 restricted 26.95 0.00 restricted 27.42 0.00 restricted 28.11 0.00 restricted 28.26 0.00 restricted 28.47 0.00 restricted 28.71 0.00 restricted 28.97 0.00 restricted 29.23 0.00 restricted 29.43 0.00 restricted 30.03 0.00 restricted 30.42 0.00 restricted 30.88 0.00 restricted 31.12 0.00 restricted 31.51 0.00 restricted 32.00 0.00 restricted 32.09 0.00 restricted 32.19 0.00 restricted 32.60 0.00 restricted 33.10 0.00 restricted 33.44 0.00 restricted 33.69 0.00 restricted 33.91 0.00 restricted 34.36 0.00 restricted 34.70 0.00 restricted 34.94 0.00 restricted 35.21 0.00 restricted 35.59 0.00 restricted 36.22 0.00 restricted 36.43 0.00 restricted 36.68 0.00 restricted 37.03 0.00 restricted 37.24 0.00 restricted 37.42 0.00 restricted 37.68 0.00 restricted 38.07 0.00 restricted 38.43 0.00 restricted 38.73 0.00 restricted 39.42 0.00 restricted 39.47 0.00 restricted 39.61 0.00 restricted 40.47 0.00 restricted 40.63 0.00 restricted 40.99 0.00 restricted 41.02 0.00 restricted 41.30 0.00 restricted 41.99 0.00 restricted 42.66 0.00 restricted 42.93 0.00 restricted 43.04 0.00 restricted 45.29 0.00 restricted 45.46 0.00 restricted 45.84 0.00 restricted 46.26 0.00 restricted 49.46 0.00 restricted 50.09 0.00 restricted 51.25 0.00 restricted 51.91 0.00 restricted 53.99 0.00 restricted 54.27 0.00 restricted 54.72 0.00 restricted 55.69 0.00 restricted 56.67 0.00 restricted 59.98 0.00 restricted 60.83 0.00 restricted 62.83 0.00 restricted 64.44 0.00 restricted 66.06 0.00 restricted 67.33 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 48 Total number of negative frequencies = 0 Number of lowest frequencies = 9 (frequency threshold = 500 ) Exact dos norm = 42.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 42.00 9.00 42.00 50.00 41.94 8.94 42.00 100.00 41.66 8.66 42.00 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 = 76.156 kcal/mol ( 0.121362) vibrational contribution to enthalpy correction = 79.622 kcal/mol ( 0.126885) vibrational contribution to Entropy = 19.907 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 = 0.126887 kcal/mol ( 79.623 kcal/mol)
- model vibrational DOS enthalpy correction = 0.126891 kcal/mol ( 79.625 kcal/mol)
- vibrational DOS Entropy = 0.000032 ( 19.941 cal/mol-k)
- model vibrational DOS Entropy = 0.000032 ( 19.947 cal/mol-k)
- original gas Energy = -421.480100 (-264482.754 kcal/mol)
- original gas Enthalpy = -421.349440 (-264400.763 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -421.349438 (-264400.762 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -421.349435 (-264400.760 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000142 ( 88.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000142 ( 88.905 cal/mol-k,delta= 0.034)
- model DOS gas Entropy = 0.000142 ( 88.910 cal/mol-k,delta= 0.039)
- original gas Free Energy = -421.391666 (-264427.260 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -421.391680 (-264427.269 kcal/mol, delta= -0.009)
- model DOS gas Free Energy = -421.391679 (-264427.269 kcal/mol, delta= -0.008)
- original sol Free Energy = -421.509780 (-264501.378 kcal/mol)
- unadjusted DOS sol Free Energy = -421.509794 (-264501.387 kcal/mol)
- model DOS sol Free Energy = -421.509793 (-264501.386 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.126893 kcal/mol ( 79.627 kcal/mol)
- model vibrational DOS enthalpy correction = 0.126956 kcal/mol ( 79.666 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.661 cal/mol-k)
- model vibrational DOS Entropy = 0.000033 ( 20.772 cal/mol-k)
- original gas Energy = -421.480100 (-264482.754 kcal/mol)
- original gas Enthalpy = -421.349440 (-264400.763 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -421.349432 (-264400.759 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -421.349369 (-264400.719 kcal/mol, delta= 0.045)
- original gas Entropy = 0.000142 ( 88.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000143 ( 89.625 cal/mol-k,delta= 0.754)
- model DOS gas Entropy = 0.000143 ( 89.736 cal/mol-k,delta= 0.865)
- original gas Free Energy = -421.391666 (-264427.260 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -421.392016 (-264427.480 kcal/mol, delta= -0.220)
- model DOS gas Free Energy = -421.392005 (-264427.474 kcal/mol, delta= -0.213)
- original sol Free Energy = -421.509780 (-264501.378 kcal/mol)
- unadjusted DOS sol Free Energy = -421.510130 (-264501.598 kcal/mol)
- model DOS sol Free Energy = -421.510120 (-264501.591 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.126794 kcal/mol ( 79.564 kcal/mol)
- model vibrational DOS enthalpy correction = 0.127177 kcal/mol ( 79.805 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.786 cal/mol-k)
- model vibrational DOS Entropy = 0.000034 ( 21.463 cal/mol-k)
- original gas Energy = -421.480100 (-264482.754 kcal/mol)
- original gas Enthalpy = -421.349440 (-264400.763 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -421.349532 (-264400.821 kcal/mol, delta= -0.057)
- model DOS gas Enthalpy = -421.349149 (-264400.580 kcal/mol, delta= 0.183)
- original gas Entropy = 0.000142 ( 88.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000143 ( 89.749 cal/mol-k,delta= 0.878)
- model DOS gas Entropy = 0.000144 ( 90.427 cal/mol-k,delta= 1.556)
- original gas Free Energy = -421.391666 (-264427.260 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -421.392174 (-264427.580 kcal/mol, delta= -0.319)
- model DOS gas Free Energy = -421.392113 (-264427.541 kcal/mol, delta= -0.281)
- original sol Free Energy = -421.509780 (-264501.378 kcal/mol)
- unadjusted DOS sol Free Energy = -421.510289 (-264501.697 kcal/mol)
- model DOS sol Free Energy = -421.510228 (-264501.659 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 1.145
2 0.000 0.643
3 0.000 2.052
4 0.000 5.335
5 0.000 1.486
6 0.000 1.096
7 79.970 0.948
8 142.230 1.450
9 180.470 0.310
10 226.330 0.610
11 287.330 18.578
12 303.170 5.164
13 339.800 3.088
14 424.480 4.295
15 474.920 3.085
16 542.920 1.239
17 565.380 1.058
18 600.290 3.086
19 731.460 1.028
20 748.290 5.676
21 773.270 6.784
22 824.440 15.215
23 887.000 0.440
24 930.410 0.631
25 1011.260 2.308
26 1053.920 14.156
27 1101.660 21.749
28 1163.770 10.986
29 1172.980 1.053
30 1193.680 44.132
31 1220.260 3.307
32 1238.070 30.698
33 1262.140 17.205
34 1330.770 16.868
35 1371.710 4.691
36 1445.450 11.326
37 1472.560 2.192
38 1485.800 1.902
39 1512.110 1.122
40 1567.480 10.754
41 1602.800 1.538
42 2987.440 28.090
43 3023.380 16.658
44 3032.800 18.379
45 3044.720 93.075
46 3052.070 14.238
47 3065.970 28.280
48 3822.450 0.850
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RQLDRFFCLFFART-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
6625 10.242 9.094 7.477 25.736 33.213 AB + C --> AC + B "guaiacol + Hydroxide ^{-1} --> COc1c[c]ccc1O ^{-1} + O"
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KEYWORDs -
reaction: :reaction
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molecule: :molecule
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resubmitmissingesmiles
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useallentries
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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
...
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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.