GENERAL INFO
Title:
bitertanol_RS_CONF94_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205276
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:
-1091.03926513
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926513
Eh
Zero-point correction
0.398147
Eh
Thermal correction to Energy
0.420753
Eh
Thermal correction to Enthalpy
0.421697
Eh
Thermal correction to Gibbs Free Energy
0.344361
Eh
Sum of electronic and zero-point Energies
-1090.641119
Eh
Sum of electronic and thermal Energies
-1090.618512
Eh
Sum of electronic and thermal Enthalpies
-1090.617568
Eh
Sum of electronic and thermal Free Energies
-1090.694904
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5370
22.4490
30.2077
38.1036
65.3329
75.5442
81.7204
94.6611
103.0927
114.6169
170.6284
192.7093
199.7067
227.5968
251.0767
263.7869
286.8576
301.9207
305.1234
317.3357
327.3910
343.1406
371.1303
390.3409
400.3070
412.8289
415.2248
429.1115
430.7543
471.9159
511.1212
528.0345
546.2126
555.8885
587.9565
621.2721
630.9784
651.4690
674.0431
703.3755
712.1887
722.9493
748.4472
775.5738
784.5007
810.7970
842.3829
845.4750
860.3843
872.7979
879.8531
911.7971
916.3592
939.2737
943.7174
946.6982
949.3282
971.8426
973.0290
986.9857
991.4713
995.4777
1010.7142
1011.5564
1021.0016
1022.5452
1029.7779
1036.8998
1043.3970
1062.7158
1073.3406
1105.3347
1108.8345
1133.1528
1142.0420
1180.9002
1187.3658
1197.8712
1208.1916
1215.6479
1226.8457
1235.6479
1239.9930
1260.6296
1288.3437
1297.0562
1300.2422
1301.9202
1321.1165
1331.5862
1335.5489
1358.7731
1365.5673
1391.0705
1400.5659
1404.7410
1411.0211
1416.8070
1427.8832
1433.3124
1461.5411
1473.8741
1475.4084
1481.6904
1484.8278
1500.4080
1503.8589
1514.7258
1515.3425
1535.0943
1541.7713
1602.4249
1619.4844
1637.0609
1640.7061
3020.0083
3024.6470
3026.5218
3033.9042
3079.1954
3083.6843
3089.2342
3097.2485
3103.7637
3109.3079
3117.8386
3160.8963
3166.7110
3174.3359
3176.4509
3179.5702
3182.4179
3189.1505
3190.2831
3196.9509
3247.3453
3259.8204
3782.8494
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926513
Eh
Energy
Value
Units
HF
-1091.0392651
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926513
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:
-1091.11232279
Eh
Energy
Value
Units
HF
-1091.1123228
Eh
Report data
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