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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=60758 fnum=48  w(cm-1)= 1092.01  - Generating xyzfile

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

Temperature= 298.15  freq(48)= 1092.010 cm-1
  - contribution to thermal correction to enthalpy=    1.577 kcal/mol (  0.002512)
  - contribution to Entropy                       =    0.064 cal/mol-k

Frequencies:
 -0.000 -0.000 0.000 0.000 0.000 0.000 48.090 51.280 60.240 74.340
 97.890 111.040 125.780 134.740 149.460 211.790 216.230 247.460 274.070 292.970
 299.790 365.390 397.950 452.930 478.080 557.780 679.790 733.210 747.930 755.760
 785.470 808.910 860.700 867.530 885.610 898.970 933.090 948.820 962.190 985.490
 1001.390 1032.690 1039.590 1042.130 1056.980 1068.220 1083.100 1092.010 1119.240 1139.760
 1161.280 1185.310 1220.960 1254.790 1279.380 1293.170 1299.610 1315.960 1326.060 1332.420
 1337.080 1343.400 1353.560 1362.500 1363.080 1382.940 1386.020 1402.570 1404.670 1413.920
 1421.780 1464.310 1489.820 1490.980 1491.730 1493.390 1496.340 1496.720 1505.900 1507.740
 1511.830 1515.940 1516.400 1693.110 2997.010 3000.770 3003.750 3006.080 3008.760 3010.340
 3014.220 3015.820 3019.750 3024.700 3026.460 3031.500 3035.520 3036.460 3039.400 3052.170
 3055.800 3057.580 3062.490 3079.840 3090.990 3122.900 3148.510 3201.200


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

mysql db        = TNT_Project
table name      = calculations
id              = 60758
fnum            = 48

iupac    = dodec-1-ene
mformula = C12H24
inchi    = InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
inchikey = CRSBERNSMYQZNG-UHFFFAOYSA-N
esmiles  = CCCCCCCCCCC=C theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}

calculation_type =  ovc
theory           =  dft
xc               =  b3lyp
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -471.886160 Hartrees
enthalpy correct.=       0.352878 Hartrees
entropy          =        125.586 cal/mol-K
solvation energy =         -0.125 kcal/mol  solvation_type = COSMO



Trajectory for freq id=60758 fnum=48  w(cm-1)= 1092.01  - 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.