GENERAL INFO
Title:
bitertanol_RR_CONF85_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205361
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:
-1091.03062368
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062368
Eh
Zero-point correction
0.398165
Eh
Thermal correction to Energy
0.420976
Eh
Thermal correction to Enthalpy
0.421920
Eh
Thermal correction to Gibbs Free Energy
0.343365
Eh
Sum of electronic and zero-point Energies
-1090.632458
Eh
Sum of electronic and thermal Energies
-1090.609648
Eh
Sum of electronic and thermal Enthalpies
-1090.608703
Eh
Sum of electronic and thermal Free Energies
-1090.687259
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7722
21.0090
27.7631
54.4388
56.4255
60.0009
67.2940
77.9734
83.7650
128.5042
163.3230
189.6506
217.5110
235.9348
246.5023
262.0187
272.1877
276.1791
298.1978
309.3053
320.5224
329.5531
378.1268
388.4723
392.7503
408.7876
417.1189
421.2738
429.0723
474.7925
516.4882
529.8901
549.8325
561.1412
600.7618
617.4200
630.3469
652.5671
668.2144
691.6323
710.8459
734.2608
735.8071
760.8101
778.2281
811.0917
831.4239
843.4490
852.8022
860.1399
890.8660
906.7001
912.8626
914.0755
936.4991
941.5031
949.6632
968.2196
970.9710
985.9285
996.6985
1008.2043
1010.1876
1010.3484
1017.9880
1020.8602
1038.2083
1046.0889
1061.8729
1066.9842
1080.0319
1104.6645
1122.2158
1130.3483
1151.2497
1178.7523
1197.3535
1205.6092
1210.9577
1223.3899
1225.8215
1235.1877
1245.1925
1260.1257
1265.9488
1291.4062
1299.1065
1303.6410
1325.1388
1342.5361
1354.3161
1359.7888
1361.7709
1388.5473
1395.3529
1397.7728
1420.5605
1423.9529
1434.6615
1439.8332
1472.7957
1474.5112
1474.9888
1479.4928
1485.8249
1490.3274
1497.3387
1509.7201
1516.1463
1537.5115
1544.7926
1602.4763
1618.9125
1635.6535
1642.9994
3017.1716
3020.1207
3026.2484
3046.7097
3077.5994
3082.7026
3084.3306
3089.2278
3095.8770
3109.5858
3129.1082
3164.4548
3169.8030
3177.4695
3179.9940
3182.5223
3185.4168
3192.7344
3195.3714
3217.3020
3262.5123
3268.9404
3826.2985
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062368
Eh
Energy
Value
Units
HF
-1091.0306237
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.03062368
Eh
Energy
Value
Units
HF
-1091.0306237
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1091.10369422
Eh
Energy
Value
Units
HF
-1091.1036942
Eh
Report data
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