GENERAL INFO
Title:
bitertanol_RS_CONF91_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205279
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:
-1091.03926510
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926510
Eh
Zero-point correction
0.398147
Eh
Thermal correction to Energy
0.420752
Eh
Thermal correction to Enthalpy
0.421696
Eh
Thermal correction to Gibbs Free Energy
0.344366
Eh
Sum of electronic and zero-point Energies
-1090.641118
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
-1090.694899
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5373
22.4762
30.2401
38.1781
65.3684
75.5323
81.7478
94.7021
103.1352
114.6268
170.6415
192.7264
199.6978
227.6513
251.0961
263.8019
286.8879
301.9870
305.1269
317.3579
327.4509
343.1525
371.1521
390.3523
400.3136
412.8334
415.2281
429.0935
430.7456
471.9231
511.1285
528.0262
546.2142
555.8815
587.9476
621.2705
630.9780
651.4692
674.0506
703.3790
712.1944
722.9509
748.4512
775.5709
784.5065
810.7932
842.3529
845.4620
860.3876
872.7796
879.8380
911.7946
916.3440
939.2685
943.7121
946.7073
949.3541
971.8074
973.0324
986.9422
991.4399
995.4776
1010.7112
1011.5641
1020.9981
1022.5421
1029.7539
1036.8962
1043.3908
1062.7146
1073.3423
1105.3294
1108.7996
1133.1510
1142.0178
1180.9038
1187.3874
1197.8646
1208.1879
1215.6237
1226.8491
1235.6735
1239.9858
1260.6288
1288.3198
1297.0410
1300.2365
1301.9097
1321.0920
1331.5830
1335.5257
1358.7633
1365.5601
1391.0535
1400.5767
1404.7309
1411.0163
1416.7789
1427.8882
1433.3033
1461.4729
1473.8737
1475.4032
1481.6995
1484.8315
1500.4137
1503.8729
1514.7249
1515.3407
1535.0710
1541.7664
1602.4020
1619.4656
1637.0535
1640.7075
3020.0096
3024.6765
3026.5744
3033.9028
3079.2121
3083.6519
3089.2232
3097.1870
3103.8631
3109.2503
3117.8823
3160.8925
3166.7110
3174.3287
3176.4424
3179.5567
3182.4119
3189.1415
3190.2719
3196.9212
3247.3780
3259.8309
3782.7868
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926510
Eh
Energy
Value
Units
HF
-1091.0392651
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03926510
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:
-1091.11232203
Eh
Energy
Value
Units
HF
-1091.112322
Eh
Report data
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