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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=61064 fnum=36  w(cm-1)= 518.9  - Generating xyzfile

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

Temperature= 298.15  freq(36)=  518.900 cm-1
  - contribution to thermal correction to enthalpy=    0.873 kcal/mol (  0.001392)
  - contribution to Entropy                       =    0.612 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 33.520 38.630 42.020 65.740
 69.620 73.100 86.100 94.440 101.270 110.430 132.560 150.950 166.510 207.850
 221.000 222.560 241.600 248.100 259.370 269.960 283.320 306.560 333.280 378.160
 393.270 420.220 461.420 497.670 512.620 518.900 730.680 736.630 746.470 756.190
 771.830 787.840 801.380 816.490 832.420 871.070 899.350 910.190 924.630 927.090
 956.450 977.720 983.680 994.130 1010.280 1030.250 1035.770 1038.080 1047.800 1053.200
 1062.710 1075.990 1080.630 1100.170 1111.280 1134.040 1152.860 1170.780 1177.690 1205.480
 1218.420 1222.380 1257.520 1266.480 1286.790 1291.780 1310.570 1316.350 1325.800 1334.350
 1337.470 1337.660 1341.670 1345.560 1356.120 1357.590 1372.850 1384.310 1387.240 1389.410
 1399.770 1401.440 1403.240 1404.280 1407.710 1414.380 1418.070 1420.460 1485.490 1487.090
 1491.440 1494.920 1495.210 1497.040 1498.880 1501.950 1502.170 1503.270 1503.870 1504.750
 1508.040 1509.020 1513.670 1516.180 1519.020 1519.740 2979.320 2995.890 2999.690 3000.430
 3002.910 3004.160 3006.610 3009.310 3010.570 3011.920 3013.480 3016.830 3017.740 3020.320
 3022.720 3026.570 3027.090 3028.630 3031.110 3034.300 3036.050 3037.390 3041.050 3046.810
 3051.490 3053.480 3062.520 3066.140 3074.330 3078.020 3078.590 3081.910 3087.130 3096.870


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

mysql db        = TNT_Project
table name      = calculations
id              = 61064
fnum            = 36

iupac    = (3S)-3-methylpentadecane
mformula = C16H34
inchi    = InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3/t16-/m0/s1
inchikey = FWXKCXJPHSAYMK-INIZCTEOSA-N
esmiles  = CCCCCCCCCCCC[C@H](CC)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           =    -630.418950 Hartrees
enthalpy correct.=       0.495290 Hartrees
entropy          =        154.789 cal/mol-K
solvation energy =          0.691 kcal/mol  solvation_type = COSMO



Trajectory for freq id=61064 fnum=36  w(cm-1)= 518.9  - 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.