GENERAL INFO
Title:
bitertanol_RS_CONF1_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205272
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:
-1091.03303043
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03303043
Eh
Zero-point correction
0.398094
Eh
Thermal correction to Energy
0.420933
Eh
Thermal correction to Enthalpy
0.421878
Eh
Thermal correction to Gibbs Free Energy
0.343678
Eh
Sum of electronic and zero-point Energies
-1090.634936
Eh
Sum of electronic and thermal Energies
-1090.612097
Eh
Sum of electronic and thermal Enthalpies
-1090.611153
Eh
Sum of electronic and thermal Free Energies
-1090.689353
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2894
27.4160
29.9622
52.1875
56.2623
65.6574
69.5471
73.5324
89.1087
127.8525
166.3761
178.0921
223.2041
237.0940
248.3774
260.1690
266.3024
276.0510
296.9668
305.1213
319.0184
330.1759
337.1413
370.1409
383.0568
407.7492
417.0601
423.8624
427.8578
469.3579
515.5737
540.4682
552.9910
560.4288
585.0470
630.1979
651.0845
660.4510
686.4157
694.4891
710.4158
733.7445
757.2698
766.4924
777.7830
818.1470
825.0987
849.4331
858.6413
873.5840
883.7069
894.7303
910.8433
925.7400
935.4211
943.6089
944.6142
963.1995
971.6697
983.2329
984.9599
995.7839
1008.8846
1009.7477
1017.8733
1033.6174
1037.4176
1040.2628
1050.5536
1063.2411
1078.3451
1105.6301
1125.6341
1128.3344
1149.4098
1178.7538
1195.3808
1205.4718
1208.7480
1214.0466
1229.4995
1234.4555
1243.2835
1260.5896
1286.4788
1294.3772
1299.5684
1303.6245
1325.2914
1340.0264
1344.2707
1362.1415
1373.3137
1392.2673
1395.3139
1398.9111
1408.1543
1421.3151
1429.1517
1436.1216
1472.9395
1474.4489
1475.3068
1477.7939
1482.3896
1492.3820
1500.2604
1509.4738
1515.7868
1530.4898
1543.6008
1602.9353
1619.3540
1635.6813
1642.8389
3018.0602
3020.8243
3027.8500
3068.9194
3079.7823
3082.4894
3085.6022
3088.5789
3099.1786
3110.3387
3125.5823
3164.6477
3170.0175
3178.0001
3180.9572
3182.8056
3185.6944
3192.9357
3196.5098
3211.8102
3262.6099
3284.2153
3785.4094
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03303043
Eh
Energy
Value
Units
HF
-1091.0330304
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03303043
Eh
Energy
Value
Units
HF
-1091.0330304
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10608659
Eh
Energy
Value
Units
HF
-1091.1060866
Eh
Report data
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