GENERAL INFO
Title:
bitertanol_RR_CONF41_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205392
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:
-1091.03020127
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020127
Eh
Zero-point correction
0.398327
Eh
Thermal correction to Energy
0.420991
Eh
Thermal correction to Enthalpy
0.421935
Eh
Thermal correction to Gibbs Free Energy
0.345122
Eh
Sum of electronic and zero-point Energies
-1090.631874
Eh
Sum of electronic and thermal Energies
-1090.609210
Eh
Sum of electronic and thermal Enthalpies
-1090.608266
Eh
Sum of electronic and thermal Free Energies
-1090.685079
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.5300
27.9335
44.5519
57.7672
60.0797
69.2815
79.0073
94.1593
118.6825
128.1881
166.1779
188.9526
207.1786
216.6257
234.5833
247.9901
272.1461
282.5779
294.2954
305.7580
324.3592
341.4968
356.0192
385.6514
394.2951
406.3041
416.6132
417.6025
428.2604
467.2388
516.9997
541.3438
546.9455
570.8094
602.6398
630.0294
636.3745
651.3907
684.9775
708.5727
710.6143
718.9605
735.2731
778.1826
778.9297
809.7437
832.0674
848.8803
853.7880
859.8886
889.2282
906.0129
912.2407
935.7902
936.1035
944.2024
948.4924
968.0852
972.3232
985.6316
986.4610
996.2799
1008.9738
1010.0883
1018.2180
1031.5080
1036.8417
1040.2335
1049.5382
1061.3105
1069.7646
1098.7116
1104.7063
1131.5167
1148.5155
1178.4281
1196.0821
1202.0668
1205.7984
1211.3521
1218.5554
1235.5717
1241.7461
1243.6414
1269.5778
1298.3131
1299.2565
1304.0398
1324.3869
1344.1200
1347.1064
1359.1708
1372.8508
1394.3305
1398.6237
1399.5888
1408.1204
1423.3789
1427.1412
1434.8565
1471.2347
1473.3609
1474.4743
1478.1985
1488.9522
1496.3882
1504.0698
1512.4073
1514.2711
1536.7917
1542.9419
1602.3249
1618.7357
1634.8796
1642.3064
3017.8330
3021.9588
3031.8137
3036.3814
3082.2739
3084.2634
3088.6197
3093.0724
3096.8497
3119.4746
3133.8603
3164.5396
3170.0931
3177.9713
3180.4141
3183.1011
3186.0385
3192.7915
3195.2626
3219.3866
3262.4669
3293.0753
3825.9867
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020127
Eh
Energy
Value
Units
HF
-1091.0302013
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03020127
Eh
Energy
Value
Units
HF
-1091.0302013
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10313533
Eh
Energy
Value
Units
HF
-1091.1031353
Eh
Report data
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