GENERAL INFO
Title:
bitertanol_RS_CONF10_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205315
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:
-1091.03918749
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918749
Eh
Zero-point correction
0.398470
Eh
Thermal correction to Energy
0.420987
Eh
Thermal correction to Enthalpy
0.421932
Eh
Thermal correction to Gibbs Free Energy
0.345104
Eh
Sum of electronic and zero-point Energies
-1090.640717
Eh
Sum of electronic and thermal Energies
-1090.618200
Eh
Sum of electronic and thermal Enthalpies
-1090.617256
Eh
Sum of electronic and thermal Free Energies
-1090.694084
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.5463
31.3916
35.2704
54.2709
61.5282
78.4339
81.1525
95.2641
99.9596
125.3483
176.7846
187.6190
208.3190
238.5117
251.7428
266.5542
282.6130
290.9748
307.9026
318.8761
340.0972
355.8453
363.4760
383.3179
388.6264
409.9651
416.3585
422.5551
430.6582
476.8376
516.6067
533.3659
550.5837
561.6451
591.9278
616.3777
630.6718
652.1073
678.9622
690.0166
711.5775
723.3772
735.1750
775.9143
778.4181
815.2670
832.2305
843.8903
854.5098
858.2863
882.9153
907.7863
918.0561
936.0466
944.9287
949.0820
952.4511
966.7911
973.3334
984.1657
993.6567
1009.0369
1009.3815
1017.4056
1020.6248
1025.4306
1034.1212
1040.6516
1054.2757
1065.5099
1075.9297
1099.0136
1103.4319
1143.3344
1151.5561
1180.1714
1192.1171
1200.8563
1205.3167
1215.8302
1219.7123
1233.4729
1237.8388
1259.9897
1294.4948
1298.2722
1301.7277
1303.8468
1324.7180
1340.7965
1348.9866
1357.0363
1367.8706
1399.0043
1399.9283
1402.1985
1404.8000
1423.5636
1434.2329
1440.0418
1467.0238
1474.9960
1475.3810
1483.5122
1487.9631
1501.0287
1507.7573
1516.0623
1520.2896
1530.9742
1545.3991
1603.2644
1620.0867
1636.5382
1644.7801
2999.5833
3019.4871
3023.3570
3030.7327
3077.9694
3082.7493
3085.6615
3095.5734
3111.7633
3118.5007
3126.6812
3159.9861
3165.3880
3173.6892
3176.7835
3178.3494
3181.3715
3188.7785
3191.7429
3212.7583
3249.2990
3265.5916
3786.8243
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918749
Eh
Energy
Value
Units
HF
-1091.0391875
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918749
Eh
Energy
Value
Units
HF
-1091.0391875
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11249069
Eh
Energy
Value
Units
HF
-1091.1124907
Eh
Report data
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