GENERAL INFO
Title:
/Racemization/EnsembleBn_OCC EnsembleBn_OCC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8370
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 11 H 15 N 1 O 4
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-783.847601737
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8673
-6.3944
4.6794
11.1660
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7641
-211.1950
-142.6102
-108.3607
66.7608
78.4097
JOB
|
Energies
Energy
Value
Units
SCF Done:
-783.847601737
Eh
Zero-point correction
0.259281
Eh
Thermal correction to Energy
0.274589
Eh
Thermal correction to Enthalpy
0.275533
Eh
Thermal correction to Gibbs Free Energy
0.214155
Eh
Sum of electronic and zero-point Energies
-783.588320
Eh
Sum of electronic and thermal Energies
-783.573013
Eh
Sum of electronic and thermal Enthalpies
-783.572068
Eh
Sum of electronic and thermal Free Energies
-783.633446
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.5134
37.2341
53.4477
56.0317
75.0116
84.8607
97.1884
149.3552
154.5213
196.3254
224.2460
293.6740
317.6376
353.4108
367.4158
401.3078
419.6721
509.2618
553.7707
592.3466
603.2090
635.1941
726.7328
730.8301
784.0073
788.2213
804.3523
812.6468
838.1982
863.5126
886.6697
942.1769
945.7610
956.6672
979.2756
1015.0154
1017.3800
1022.3382
1032.1345
1041.4508
1052.9153
1065.7880
1076.6795
1098.5758
1111.8070
1143.6820
1150.1608
1173.0894
1180.5056
1205.3633
1222.7251
1247.8335
1260.3412
1282.8592
1314.7567
1344.6594
1364.2303
1375.2298
1384.4213
1404.2818
1431.7303
1448.4438
1493.9674
1502.2318
1505.4295
1514.9836
1543.0395
1546.1146
1636.3817
1656.1013
1680.1819
1896.2759
3000.5726
3028.9696
3056.2874
3106.7602
3113.4747
3133.5643
3183.2225
3188.2770
3190.6551
3199.0177
3206.1129
3218.6939
3361.0268
3521.4881
3596.4714
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8673
-6.3944
4.6794
11.1660
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7641
-211.1950
-142.6102
-108.3607
66.7608
78.4097
Report data
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