GENERAL INFO
Title:
bitertanol_RR_CONF44_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205391
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:
-1091.03019750
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019750
Eh
Zero-point correction
0.398436
Eh
Thermal correction to Energy
0.421122
Eh
Thermal correction to Enthalpy
0.422066
Eh
Thermal correction to Gibbs Free Energy
0.345110
Eh
Sum of electronic and zero-point Energies
-1090.631762
Eh
Sum of electronic and thermal Energies
-1090.609076
Eh
Sum of electronic and thermal Enthalpies
-1090.608131
Eh
Sum of electronic and thermal Free Energies
-1090.685087
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7703
29.1092
42.7976
55.5436
60.1115
70.3970
81.9741
91.8569
111.9177
139.4615
162.0598
171.3221
193.1815
216.4244
239.5496
251.1792
269.2745
287.3418
300.4442
319.1268
326.3564
331.9872
353.4245
368.2812
395.5336
409.0868
416.9201
427.1915
437.7975
464.9140
507.6046
541.3919
554.3676
569.8581
602.8966
629.8975
637.5832
651.6579
684.3633
710.1973
711.8383
719.2149
734.0183
778.5644
779.7897
811.4186
830.6743
850.1049
852.4476
860.4130
893.7662
906.4265
908.4133
936.3361
937.7783
944.0779
949.3588
967.5479
971.5823
985.8001
988.0018
996.5993
1008.9743
1010.2257
1018.0978
1031.9370
1037.5594
1039.8839
1053.9981
1063.0869
1075.3320
1098.9515
1106.4572
1133.9021
1147.8566
1178.4339
1196.8320
1204.7746
1210.6388
1213.6218
1222.1020
1236.7700
1242.0239
1249.0848
1269.7542
1298.6085
1299.7133
1304.7016
1324.5897
1343.6096
1348.5643
1362.9383
1374.6383
1394.7671
1399.4920
1402.7799
1407.8890
1424.9161
1430.1919
1435.3397
1472.1519
1473.8048
1475.2343
1476.4744
1490.3178
1496.5236
1505.1370
1513.1093
1514.7982
1537.1194
1543.2452
1602.2901
1618.3133
1635.5132
1642.3664
3017.5204
3021.7079
3030.1467
3036.4476
3082.4343
3084.1167
3088.4160
3093.1919
3095.4984
3120.1138
3132.9945
3164.4838
3169.7785
3177.4286
3180.0353
3181.8925
3185.4590
3192.6993
3195.2768
3217.3068
3261.5423
3293.1051
3826.8218
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019750
Eh
Energy
Value
Units
HF
-1091.0301975
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03019750
Eh
Energy
Value
Units
HF
-1091.0301975
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10310635
Eh
Energy
Value
Units
HF
-1091.1031063
Eh
Report data
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