GENERAL INFO
Title:
bitertanol_RS_CONF54_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205251
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:
-1091.02892448
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.02892448
Eh
Zero-point correction
0.398233
Eh
Thermal correction to Energy
0.420907
Eh
Thermal correction to Enthalpy
0.421851
Eh
Thermal correction to Gibbs Free Energy
0.344973
Eh
Sum of electronic and zero-point Energies
-1090.630692
Eh
Sum of electronic and thermal Energies
-1090.608018
Eh
Sum of electronic and thermal Enthalpies
-1090.607074
Eh
Sum of electronic and thermal Free Energies
-1090.683951
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3747
32.1717
38.0291
52.2894
60.4513
80.2849
84.8006
91.4103
102.8813
126.1161
173.4457
188.9104
202.6969
212.9170
238.6077
249.0528
267.9173
284.3787
298.4813
307.9382
326.8723
340.8416
366.5615
389.3106
391.5563
414.6437
416.9487
419.3728
428.7660
477.0598
517.2582
525.3071
554.0174
560.8923
589.5529
613.8648
630.2021
651.1320
677.7187
689.2032
712.4833
723.7071
734.8658
779.0067
781.6432
810.4431
829.2178
841.3818
851.6899
862.3262
890.1518
912.3064
920.2088
932.8874
937.7051
944.2648
951.7054
966.9669
972.7496
985.5008
998.3072
1008.5342
1011.7245
1015.7898
1018.5772
1028.1858
1034.0602
1039.8814
1060.9911
1066.3516
1072.0940
1077.0866
1104.6369
1130.3813
1147.9693
1178.4295
1196.0025
1200.3493
1207.4944
1217.1430
1225.7360
1233.9749
1240.0580
1261.3029
1269.3134
1296.2697
1299.3235
1304.0652
1324.4984
1343.2477
1346.5890
1357.3426
1360.1916
1382.2358
1398.3016
1398.7251
1401.8097
1426.2346
1434.3188
1435.6500
1471.2120
1473.4494
1474.3369
1477.2867
1490.7904
1497.5199
1501.5678
1514.2265
1519.3341
1537.6806
1542.9290
1601.9713
1618.2614
1635.3316
1642.6533
3018.7805
3023.7355
3025.8564
3032.5046
3083.0735
3086.0537
3088.3499
3095.2472
3097.5811
3115.6697
3125.5532
3164.7290
3170.2382
3177.7135
3180.2173
3182.7003
3185.9265
3192.9214
3195.0611
3214.9516
3261.8203
3277.4571
3823.6432
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.02892448
Eh
Energy
Value
Units
HF
-1091.0289245
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.02892448
Eh
Energy
Value
Units
HF
-1091.0289245
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10196015
Eh
Energy
Value
Units
HF
-1091.1019602
Eh
Report data
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