GENERAL INFO
Title:
bitertanol_RR_CONF90_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205355
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:
-1091.03062292
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Zero-point correction
0.397961
Eh
Thermal correction to Energy
0.420772
Eh
Thermal correction to Enthalpy
0.421716
Eh
Thermal correction to Gibbs Free Energy
0.342729
Eh
Sum of electronic and zero-point Energies
-1090.632662
Eh
Sum of electronic and thermal Energies
-1090.609851
Eh
Sum of electronic and thermal Enthalpies
-1090.608907
Eh
Sum of electronic and thermal Free Energies
-1090.687894
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.9552
23.8077
25.0800
54.4489
56.4024
62.5183
65.5839
76.9898
86.5004
134.4085
160.1232
188.8585
218.4320
235.0875
241.1034
265.8891
276.9934
281.9946
302.7314
314.6125
325.0851
334.5779
352.4272
391.2008
392.7488
409.8276
415.8513
426.5763
437.5060
475.9066
504.7189
526.9790
550.2493
559.4237
599.6257
617.3174
630.3845
652.9464
668.4710
691.2394
710.8984
732.9912
734.9939
759.7953
778.4950
810.6978
826.0021
843.5791
850.1874
859.6100
890.1271
906.0475
908.2777
913.6781
937.1356
942.1388
949.6608
964.4959
970.8511
983.4303
996.0191
1008.2918
1010.6880
1011.1043
1017.3547
1019.8683
1035.6225
1045.4025
1061.5647
1066.3791
1079.3195
1103.6874
1123.2353
1132.6178
1147.5749
1177.6335
1194.7504
1202.2338
1208.9593
1218.7848
1227.6637
1235.5921
1246.4650
1261.7599
1265.6918
1289.1368
1298.0329
1303.1428
1324.3498
1339.4597
1345.1565
1358.2121
1360.1225
1382.1260
1395.6903
1397.8432
1418.6860
1422.9989
1430.8895
1435.0005
1471.4115
1473.1755
1473.9364
1478.3075
1484.7193
1490.5155
1498.8429
1509.2171
1513.8204
1537.6568
1541.9572
1601.6164
1618.0773
1635.0091
1642.4405
3017.4622
3020.1191
3026.1287
3045.4866
3077.6955
3082.8190
3084.4096
3089.6144
3096.0511
3109.7446
3127.4719
3164.6924
3170.2664
3177.7809
3180.1394
3182.5393
3185.8502
3192.9863
3196.0754
3216.3426
3261.9444
3269.3388
3824.2500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Energy
Value
Units
HF
-1091.0306229
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062293
Eh
Energy
Value
Units
HF
-1091.0306229
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10371617
Eh
Energy
Value
Units
HF
-1091.1037162
Eh
Report data
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