GENERAL INFO
Title:
bitertanol_RR_CONF51_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205384
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:
-1091.03059566
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059566
Eh
Zero-point correction
0.398486
Eh
Thermal correction to Energy
0.421057
Eh
Thermal correction to Enthalpy
0.422001
Eh
Thermal correction to Gibbs Free Energy
0.344648
Eh
Sum of electronic and zero-point Energies
-1090.632109
Eh
Sum of electronic and thermal Energies
-1090.609539
Eh
Sum of electronic and thermal Enthalpies
-1090.608595
Eh
Sum of electronic and thermal Free Energies
-1090.685947
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2393
25.0753
40.7937
52.3980
56.6300
62.7680
70.2030
77.0585
89.0238
139.5587
168.9882
189.1126
225.3186
237.5766
247.8942
266.3858
285.6704
296.1996
304.2040
333.8614
341.8230
346.6499
365.3959
394.9597
397.6495
404.9334
415.7834
425.8504
438.7045
474.1391
505.8680
532.2289
551.1358
559.9776
610.2726
616.2330
630.5353
652.1102
675.8706
689.7543
711.1281
730.7773
734.5598
758.1658
779.0737
812.4190
826.6839
840.4077
851.5363
860.0391
891.0004
910.0901
915.2866
924.4262
937.6521
947.4884
947.8264
965.5224
973.5343
984.4217
996.4327
1008.9054
1011.5530
1017.8379
1023.4561
1029.2629
1036.2402
1045.6833
1062.0240
1072.5028
1098.2524
1104.8145
1114.2204
1128.6947
1146.3823
1178.8475
1191.6096
1195.9567
1204.4345
1212.4360
1220.8803
1236.7157
1244.4091
1257.7833
1290.0168
1295.1105
1298.1894
1302.8543
1321.0088
1331.2730
1341.3329
1351.7230
1360.1559
1395.4058
1396.2472
1403.4684
1410.5503
1414.2616
1429.0546
1435.5388
1473.6807
1474.6135
1475.6628
1480.0486
1481.0815
1495.6222
1499.2278
1507.0677
1514.4329
1534.0747
1542.2428
1602.0454
1618.5570
1635.2302
1642.6314
3020.4126
3024.7362
3029.1539
3034.0726
3082.5290
3084.0190
3089.8179
3099.9063
3100.4333
3103.9518
3121.9274
3164.9368
3170.5765
3178.1803
3180.4014
3182.6535
3186.1856
3193.1871
3195.6443
3211.6591
3264.7431
3274.8110
3812.7454
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059566
Eh
Energy
Value
Units
HF
-1091.0305957
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059566
Eh
Energy
Value
Units
HF
-1091.0305957
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10367874
Eh
Energy
Value
Units
HF
-1091.1036787
Eh
Report data
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