GENERAL INFO
Title:
bitertanol_RS_CONF35_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205260
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C20H23N3O2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114158
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114158
Eh
Zero-point correction
0.398112
Eh
Thermal correction to Energy
0.420726
Eh
Thermal correction to Enthalpy
0.421671
Eh
Thermal correction to Gibbs Free Energy
0.344453
Eh
Sum of electronic and zero-point Energies
-1090.633030
Eh
Sum of electronic and thermal Energies
-1090.610415
Eh
Sum of electronic and thermal Enthalpies
-1090.609471
Eh
Sum of electronic and thermal Free Energies
-1090.686689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8283
24.6468
34.5186
42.6513
66.5668
79.0469
83.8237
92.3148
99.1663
116.4089
168.7992
191.6734
205.1507
228.3009
249.1772
267.3869
284.6192
292.7881
307.2464
309.8999
326.3470
344.4947
369.2823
389.8170
400.0637
411.9225
416.1756
430.6785
433.5925
472.7569
508.4113
526.2394
544.8637
554.4209
587.6625
618.9623
630.3121
651.1944
675.8605
686.9178
711.9652
722.4947
746.3905
776.0790
783.8358
811.2699
839.8237
847.6972
860.1898
871.0951
890.7611
908.2320
918.1873
929.3456
940.0742
943.3299
948.6113
972.4508
972.7411
991.2102
993.4045
996.6663
1010.0379
1012.0499
1020.2120
1021.6729
1033.1612
1037.2280
1041.9152
1062.3289
1071.3509
1101.1633
1105.7344
1131.5747
1134.7865
1178.2883
1188.1097
1192.4850
1207.2621
1211.4555
1223.2704
1232.4651
1245.3603
1260.6921
1293.8386
1297.7587
1299.4861
1301.9639
1320.9649
1329.0009
1333.5820
1361.1724
1363.2651
1395.6279
1397.6787
1400.4794
1402.3475
1414.8238
1427.3199
1428.0037
1470.8591
1473.1984
1473.7467
1476.3296
1484.2341
1491.8625
1497.7185
1515.0084
1515.2649
1538.2902
1544.0960
1602.8414
1619.6607
1635.8812
1640.3029
3010.7223
3022.1840
3026.3939
3032.7149
3082.6895
3086.6715
3089.0422
3099.0871
3109.9410
3118.9176
3119.6586
3165.2323
3170.8383
3178.0501
3180.7713
3182.5718
3186.2101
3192.8572
3194.2153
3197.7193
3264.6898
3277.7797
3776.7663
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114158
Eh
Energy
Value
Units
HF
-1091.0311416
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03114158
Eh
Energy
Value
Units
HF
-1091.0311416
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10380890
Eh
Energy
Value
Units
HF
-1091.1038089
Eh
Report data
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