GENERAL INFO
Title:
bitertanol_RR_CONF53_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205382
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:
-1091.03059560
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059560
Eh
Zero-point correction
0.398487
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
-1090.608594
Eh
Sum of electronic and thermal Free Energies
-1090.685947
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2299
25.0613
40.8137
52.4000
56.6219
62.7720
70.1901
77.0599
89.0280
139.5660
168.9903
189.1157
225.3364
237.5826
247.9032
266.4060
285.6771
296.2149
304.2091
333.8704
341.8506
346.6593
365.3976
394.9643
397.6558
404.9963
415.7826
425.8458
438.7002
474.1367
505.8705
532.2253
551.1385
559.9735
610.2757
616.2327
630.5353
652.1099
675.8715
689.7557
711.1273
730.7756
734.5592
758.1648
779.0732
812.4165
826.6732
840.4067
851.5307
860.0386
890.9867
910.0794
915.2909
924.4251
937.6496
947.4906
947.8280
965.5124
973.5352
984.4112
996.4319
1008.9052
1011.5536
1017.8375
1023.4591
1029.2680
1036.2403
1045.6858
1062.0252
1072.5067
1098.2418
1104.8155
1114.2322
1128.6956
1146.3811
1178.8501
1191.6119
1195.9603
1204.4368
1212.4399
1220.8796
1236.7167
1244.4106
1257.7885
1290.0169
1295.1079
1298.1882
1302.8492
1321.0077
1331.2744
1341.3291
1351.7154
1360.1574
1395.4062
1396.2473
1403.4721
1410.5484
1414.2596
1429.0566
1435.5382
1473.6812
1474.6142
1475.6626
1480.0480
1481.0804
1495.6281
1499.2318
1507.0697
1514.4336
1534.0615
1542.2409
1602.0442
1618.5555
1635.2293
1642.6294
3020.4117
3024.7309
3029.1506
3034.0713
3082.5277
3084.0153
3089.8123
3099.9073
3100.4156
3103.9506
3121.9334
3164.9373
3170.5785
3178.1803
3180.4009
3182.6536
3186.1880
3193.1876
3195.6447
3211.6596
3264.7496
3274.8208
3812.7285
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059560
Eh
Energy
Value
Units
HF
-1091.0305956
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03059560
Eh
Energy
Value
Units
HF
-1091.0305956
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10367860
Eh
Energy
Value
Units
HF
-1091.1036786
Eh
Report data
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