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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.


Trajectory for freq id=45652 fnum=71  w(cm-1)= 1192.31  - Generating xyzfile

JSmol: an open-source HTML5 viewer for chemical structures in 3D

Temperature= 298.15  freq(71)= 1192.310 cm-1
  - contribution to thermal correction to enthalpy=    1.715 kcal/mol (  0.002732)
  - contribution to Entropy                       =    0.043 cal/mol-k

Frequencies:
 -37.220 -0.000 -0.000 -0.000 -0.000 0.000 0.000 10.770 39.660 48.250
 56.250 73.920 83.080 96.800 106.700 133.570 145.110 163.200 186.470 201.170
 214.750 229.390 247.130 254.590 260.280 269.850 285.930 295.710 302.110 305.880
 314.240 321.370 346.620 350.390 354.970 362.920 397.210 431.850 449.600 483.800
 505.570 515.270 546.990 551.960 563.850 578.440 596.020 612.100 626.630 656.560
 679.780 711.890 736.970 809.440 901.670 960.530 1003.260 1048.860 1065.820 1082.490
 1084.540 1100.730 1109.330 1122.320 1129.340 1139.590 1149.400 1159.030 1170.080 1178.600
 1192.310 1202.510 1208.970 1232.100 1263.000 1308.510 1816.530 3628.090


+---------------------------------+
| chemdb_freq - frequency program |
+---------------------------------+

mysql db        = TNT_Project
table name      = calculations
id              = 45652
fnum            = 71

iupac    = 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
mformula = C8F15H1O2
inchi    = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
inchikey = SNGREZUHAYWORS-UHFFFAOYSA-N
esmiles  = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  pbe
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =   -1952.304704 Hartrees
enthalpy correct.=       0.130468 Hartrees
entropy          =        162.829 cal/mol-K
solvation energy =         -6.476 kcal/mol  solvation_type = COSMO



Trajectory for freq id=45652 fnum=71  w(cm-1)= 1192.31  - Generating xyzfile


Finished


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Link to EMSL Arrows API
More information about EMSL Arrows

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.