GENERAL INFO
Title:
bitertanol_RR_CONF5_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205386
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184656
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184656
Eh
Zero-point correction
0.398453
Eh
Thermal correction to Energy
0.421035
Eh
Thermal correction to Enthalpy
0.421979
Eh
Thermal correction to Gibbs Free Energy
0.345036
Eh
Sum of electronic and zero-point Energies
-1090.633394
Eh
Sum of electronic and thermal Energies
-1090.610811
Eh
Sum of electronic and thermal Enthalpies
-1090.609867
Eh
Sum of electronic and thermal Free Energies
-1090.686811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4824
23.3619
45.0681
57.9910
61.8715
73.8674
79.0441
92.0979
110.5804
134.8389
164.2035
187.9707
212.6637
237.5080
240.3917
260.3061
285.8943
299.4980
306.5263
320.1011
328.1810
332.0989
340.9554
363.5023
380.5025
408.0359
415.7224
426.8388
438.2755
470.0106
507.2423
536.3510
554.8869
571.6598
603.1751
630.0957
640.2623
651.5695
685.6020
709.4847
711.4860
718.2539
733.6142
775.9963
778.2401
818.9645
830.8181
852.3941
855.7311
859.7222
889.2432
903.9581
912.2321
935.0483
936.8942
945.2676
949.3019
967.8083
974.3412
983.6581
986.1050
993.5410
1008.8828
1009.0698
1017.9286
1030.6633
1034.4144
1038.8575
1050.7914
1060.8582
1067.2687
1098.8710
1105.4185
1132.6458
1147.8979
1178.0353
1193.4643
1197.0617
1204.4681
1209.6899
1226.7658
1231.5114
1239.1417
1259.8664
1295.7208
1298.4432
1303.2984
1305.3127
1324.2481
1341.2124
1344.2793
1360.8307
1375.2688
1392.7092
1397.6942
1399.8205
1404.7634
1419.5277
1431.4277
1435.3694
1470.8870
1474.2402
1474.3587
1479.1924
1481.3964
1495.1845
1504.1467
1514.3764
1515.8372
1535.8279
1543.2552
1602.6462
1618.9596
1635.2395
1642.5081
3017.2887
3020.2301
3024.5906
3037.5654
3083.1724
3086.5652
3094.5689
3097.4429
3101.0031
3122.8660
3126.9073
3164.3762
3169.6014
3177.7460
3180.4823
3182.7438
3185.4606
3192.6319
3195.2883
3218.2479
3261.2992
3292.5902
3791.9828
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184656
Eh
Energy
Value
Units
HF
-1091.0318466
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03184656
Eh
Energy
Value
Units
HF
-1091.0318466
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10480120
Eh
Energy
Value
Units
HF
-1091.1048012
Eh
Report data
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