GENERAL INFO
Title:
bitertanol_RR_CONF92_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205353
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:
-1091.03062297
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062297
Eh
Zero-point correction
0.397965
Eh
Thermal correction to Energy
0.420774
Eh
Thermal correction to Enthalpy
0.421718
Eh
Thermal correction to Gibbs Free Energy
0.342750
Eh
Sum of electronic and zero-point Energies
-1090.632658
Eh
Sum of electronic and thermal Energies
-1090.609849
Eh
Sum of electronic and thermal Enthalpies
-1090.608905
Eh
Sum of electronic and thermal Free Energies
-1090.687873
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0635
23.8899
25.0451
54.5269
56.4287
62.5373
65.6199
77.0025
86.5291
134.4057
160.1142
188.8621
218.4297
235.0899
241.1243
265.9287
277.0176
282.0534
302.8230
314.7069
325.1150
334.5974
352.4331
391.2019
392.8007
409.9111
415.8464
426.5791
437.5129
475.9084
504.7309
527.0018
550.2506
559.4293
599.6337
617.3235
630.3842
652.9491
668.4659
691.2393
710.8948
732.9948
735.0039
759.8229
778.4928
810.7130
826.0257
843.5852
850.1935
859.6057
890.0766
906.0596
908.2476
913.6814
937.1336
942.1357
949.6578
964.5098
970.8494
983.4361
996.0157
1008.2938
1010.6831
1011.0996
1017.3571
1019.8536
1035.6331
1045.4167
1061.5656
1066.3785
1079.3214
1103.6839
1123.2138
1132.6114
1147.5996
1177.6293
1194.7682
1202.2447
1208.9626
1218.7968
1227.6397
1235.6021
1246.4716
1261.7564
1265.7005
1289.1231
1298.0367
1303.1612
1324.3633
1339.4894
1345.1897
1358.2126
1360.1244
1382.1834
1395.6770
1397.8344
1418.6866
1422.9932
1430.9032
1435.0161
1471.3995
1473.1746
1473.9389
1478.3014
1484.7204
1490.5170
1498.8503
1509.2090
1513.8226
1537.6609
1541.9661
1601.6188
1618.0800
1635.0186
1642.4560
3017.4816
3020.1258
3026.1413
3045.5653
3077.7098
3082.8322
3084.4227
3089.6373
3096.1160
3109.7488
3127.4901
3164.6967
3170.2673
3177.7807
3180.1389
3182.5405
3185.8502
3192.9905
3196.0686
3216.3691
3261.9773
3269.3414
3824.3177
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062296
Eh
Energy
Value
Units
HF
-1091.030623
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062296
Eh
Energy
Value
Units
HF
-1091.030623
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10371615
Eh
Energy
Value
Units
HF
-1091.1037161
Eh
Report data
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