GENERAL INFO
Title:
bitertanol_RS_CONF16_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205265
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:
-1091.03081881
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03081881
Eh
Zero-point correction
0.398107
Eh
Thermal correction to Energy
0.420744
Eh
Thermal correction to Enthalpy
0.421688
Eh
Thermal correction to Gibbs Free Energy
0.344357
Eh
Sum of electronic and zero-point Energies
-1090.632711
Eh
Sum of electronic and thermal Energies
-1090.610075
Eh
Sum of electronic and thermal Enthalpies
-1090.609131
Eh
Sum of electronic and thermal Free Energies
-1090.686462
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3661
29.4156
37.4051
51.7737
60.3244
78.6090
85.1912
91.6047
100.4854
131.5683
174.2495
183.4670
213.3506
229.6357
241.5070
263.5757
282.0446
290.7632
305.4072
317.4888
330.8763
339.9182
352.6405
370.4410
388.3309
407.1443
416.2734
427.1975
437.2402
471.5579
507.5792
532.5340
548.9185
560.4068
586.8757
614.8700
630.2746
651.3428
676.3560
687.9469
710.5661
722.3295
734.6461
774.7705
778.2303
809.7447
830.8421
842.2367
852.7375
858.9278
893.3416
915.3481
916.4817
931.6278
936.2780
942.3538
948.9162
966.9875
971.0703
984.9271
995.3853
1007.8967
1009.4777
1014.3435
1018.7420
1019.4196
1031.4537
1038.6045
1048.5925
1065.1945
1070.3655
1096.7648
1106.0433
1130.8739
1148.6789
1178.9437
1189.4256
1199.0644
1207.5034
1216.8233
1223.6064
1230.3600
1236.2762
1256.8890
1294.5757
1298.1974
1299.2526
1304.0300
1321.4604
1334.4012
1346.0690
1356.9709
1362.6481
1395.6655
1397.0014
1398.8573
1401.2711
1417.3791
1427.2386
1437.1789
1469.6622
1473.1115
1474.4368
1476.4249
1483.6029
1491.1646
1497.2199
1513.0170
1515.5842
1537.6099
1544.2141
1602.4978
1618.8945
1635.5354
1642.4243
3011.9927
3022.2626
3026.4411
3033.2085
3082.8634
3086.7587
3089.0708
3098.4747
3110.7620
3122.6536
3125.9297
3164.7251
3170.2932
3178.1067
3180.8037
3182.6293
3185.9912
3192.9309
3195.7874
3218.9505
3263.9467
3275.4626
3781.2908
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03081881
Eh
Energy
Value
Units
HF
-1091.0308188
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03081881
Eh
Energy
Value
Units
HF
-1091.0308188
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10374860
Eh
Energy
Value
Units
HF
-1091.1037486
Eh
Report data
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