GENERAL INFO
Title:
bitertanol_RS_CONF90_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205280
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
19.5302
22.4719
30.2328
38.1790
65.3615
75.5276
81.7425
94.6992
103.1227
114.6264
170.6359
192.7247
199.7006
227.6477
251.0981
263.8025
286.8831
301.9772
305.1241
317.3507
327.4267
343.1463
371.1521
390.3525
400.3132
412.8334
415.2282
429.0858
430.7434
471.9198
511.1303
528.0262
546.2157
555.8799
587.9472
621.2695
630.9779
651.4694
674.0485
703.3785
712.1942
722.9514
748.4508
775.5724
784.5064
810.7957
842.3500
845.4605
860.3875
872.7785
879.8356
911.7897
916.3462
939.2682
943.7122
946.7075
949.3489
971.8049
973.0324
986.9396
991.4380
995.4778
1010.7115
1011.5641
1020.9979
1022.5412
1029.7575
1036.8959
1043.3880
1062.7152
1073.3389
1105.3305
1108.7947
1133.1492
1142.0182
1180.9037
1187.3863
1197.8647
1208.1898
1215.6288
1226.8484
1235.6727
1239.9890
1260.6328
1288.3229
1297.0425
1300.2401
1301.9118
1321.0926
1331.5818
1335.5278
1358.7645
1365.5643
1391.0589
1400.5795
1404.7316
1411.0233
1416.7787
1427.8861
1433.3053
1461.4796
1473.8735
1475.4030
1481.6995
1484.8332
1500.4103
1503.8690
1514.7251
1515.3420
1535.0744
1541.7673
1602.4025
1619.4665
1637.0538
1640.7068
3020.0083
3024.6738
3026.5708
3033.9011
3079.2108
3083.6486
3089.2201
3097.1855
3103.8511
3109.2426
3117.8732
3160.8926
3166.7104
3174.3292
3176.4423
3179.5555
3182.4110
3189.1424
3190.2728
3196.9227
3247.3754
3259.8335
3782.8057
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:
-1091.11232211
Eh
Energy
Value
Units
HF
-1091.1123221
Eh
Report data
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