GENERAL INFO
Title:
bitertanol_RS_CONF11_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205314
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:
-1091.03918743
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918743
Eh
Zero-point correction
0.398473
Eh
Thermal correction to Energy
0.420991
Eh
Thermal correction to Enthalpy
0.421935
Eh
Thermal correction to Gibbs Free Energy
0.345093
Eh
Sum of electronic and zero-point Energies
-1090.640714
Eh
Sum of electronic and thermal Energies
-1090.618196
Eh
Sum of electronic and thermal Enthalpies
-1090.617252
Eh
Sum of electronic and thermal Free Energies
-1090.694094
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4164
31.2506
35.2245
54.2848
61.5334
78.3541
81.0744
95.2734
99.9319
125.3485
176.7478
187.6025
208.3759
238.5344
251.6610
266.4936
282.6362
290.9835
308.1269
318.9608
340.1175
356.3711
363.4794
383.3766
388.5923
409.9877
416.3481
422.5289
430.6184
476.8655
516.6176
533.3780
550.5881
561.6065
591.9343
616.3802
630.6724
652.1035
678.9577
690.0283
711.5653
723.3731
735.1597
775.9052
778.4029
815.2396
832.1817
843.8866
854.4485
858.2650
882.8818
907.7339
918.0532
936.0228
944.9370
949.0742
952.4404
966.7614
973.3040
984.1222
993.6429
1009.0194
1009.3993
1017.4397
1020.6530
1025.5010
1034.1856
1040.6561
1054.3494
1065.5368
1075.9837
1099.0207
1103.4470
1143.3497
1151.5679
1180.1784
1192.1659
1200.8489
1205.3189
1215.8296
1219.6951
1233.4703
1237.8465
1260.0087
1294.4771
1298.2987
1301.7167
1303.8535
1324.7598
1340.8806
1348.9995
1357.0449
1367.9168
1398.9856
1399.9224
1402.1557
1404.7971
1423.6549
1434.2331
1440.0737
1467.0413
1475.0181
1475.3674
1483.5040
1487.9491
1501.0430
1507.8112
1516.0665
1520.3239
1530.9165
1545.4029
1603.2888
1620.1111
1636.5671
1644.8171
2999.5908
3019.5406
3023.4215
3030.7770
3078.0248
3082.8122
3085.7291
3095.6775
3111.8687
3118.4746
3126.7259
3160.0051
3165.4111
3173.7185
3176.8081
3178.3819
3181.4011
3188.7993
3191.7668
3212.7266
3249.3331
3265.6056
3786.7730
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918743
Eh
Energy
Value
Units
HF
-1091.0391874
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03918743
Eh
Energy
Value
Units
HF
-1091.0391874
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.11249224
Eh
Energy
Value
Units
HF
-1091.1124922
Eh
Report data
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