GENERAL INFO
Title:
bitertanol_RS_CONF92_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205278
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926511
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926511
Eh
Zero-point correction
0.398146
Eh
Thermal correction to Energy
0.420752
Eh
Thermal correction to Enthalpy
0.421696
Eh
Thermal correction to Gibbs Free Energy
0.344365
Eh
Sum of electronic and zero-point Energies
-1090.641119
Eh
Sum of electronic and thermal Energies
-1090.618513
Eh
Sum of electronic and thermal Enthalpies
-1090.617569
Eh
Sum of electronic and thermal Free Energies
-1090.694900
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5197
22.4682
30.2357
38.1811
65.3641
75.5225
81.7447
94.7029
103.1254
114.6249
170.6380
192.7243
199.6999
227.6456
251.0972
263.7993
286.8840
301.9747
305.1244
317.3505
327.4348
343.1491
371.1539
390.3516
400.3133
412.8325
415.2273
429.0847
430.7419
471.9212
511.1324
528.0265
546.2146
555.8789
587.9463
621.2694
630.9778
651.4694
674.0494
703.3782
712.1937
722.9507
748.4507
775.5696
784.5067
810.7949
842.3465
845.4585
860.3866
872.7766
879.8373
911.7906
916.3416
939.2667
943.7091
946.7050
949.3477
971.8022
973.0292
986.9398
991.4344
995.4770
1010.7123
1011.5645
1021.0003
1022.5433
1029.7593
1036.8966
1043.3873
1062.7158
1073.3432
1105.3312
1108.8005
1133.1491
1142.0161
1180.9046
1187.3872
1197.8623
1208.1896
1215.6264
1226.8476
1235.6749
1239.9889
1260.6295
1288.3204
1297.0426
1300.2349
1301.9100
1321.0925
1331.5825
1335.5282
1358.7641
1365.5676
1391.0593
1400.5750
1404.7283
1411.0250
1416.7789
1427.8891
1433.3018
1461.4781
1473.8747
1475.4022
1481.6987
1484.8317
1500.4104
1503.8691
1514.7249
1515.3423
1535.0764
1541.7669
1602.4017
1619.4659
1637.0553
1640.7097
3020.0125
3024.6760
3026.5731
3033.9051
3079.2149
3083.6535
3089.2250
3097.1912
3103.8552
3109.2545
3117.8881
3160.8939
3166.7123
3174.3306
3176.4434
3179.5564
3182.4125
3189.1432
3190.2735
3196.9223
3247.3781
3259.8297
3782.8109
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926511
Eh
Energy
Value
Units
HF
-1091.0392651
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926511
Eh
Energy
Value
Units
HF
-1091.0392651
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11232215
Eh
Energy
Value
Units
HF
-1091.1123222
Eh
Report data
This HTML file