GENERAL INFO
Title:
triflumizole_E_CONF322_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213793
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H15ClF3N3O
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439938
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439938
Eh
Zero-point correction
0.284619
Eh
Thermal correction to Energy
0.306471
Eh
Thermal correction to Enthalpy
0.307416
Eh
Thermal correction to Gibbs Free Energy
0.229355
Eh
Sum of electronic and zero-point Energies
-1579.929781
Eh
Sum of electronic and thermal Energies
-1579.907928
Eh
Sum of electronic and thermal Enthalpies
-1579.906984
Eh
Sum of electronic and thermal Free Energies
-1579.985045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9598
22.7416
35.6671
42.3064
46.6341
49.3446
58.9101
81.5785
108.4485
121.0089
131.5780
146.8242
163.7441
168.7379
191.8040
232.2200
246.2267
268.6350
279.7382
291.2960
345.9395
352.5913
362.5319
384.2904
422.0347
457.1693
475.7355
500.8062
511.5562
550.7394
590.9310
613.2139
618.5049
656.8367
658.3401
666.5757
690.0643
714.4248
751.7191
765.1278
782.2650
787.4579
828.4975
853.2097
861.2087
887.6005
906.7122
913.9517
915.3816
921.6441
981.3691
991.9330
1005.3937
1018.9048
1053.6656
1054.7961
1058.2634
1074.7322
1083.7193
1115.5116
1119.4447
1122.5290
1137.2305
1154.9747
1169.3333
1181.5196
1232.8493
1261.2600
1264.4535
1277.0530
1298.2238
1306.6648
1320.7536
1323.9807
1332.4323
1333.8973
1338.1185
1399.9231
1410.5008
1422.5306
1438.7597
1450.7132
1479.6600
1487.5145
1496.4176
1499.5214
1502.7154
1510.3955
1517.3669
1561.6610
1597.8012
1635.0253
1730.0896
2974.3338
2988.1687
3007.1830
3017.3406
3026.0151
3057.4799
3061.8640
3081.1563
3087.7984
3190.7125
3204.7759
3218.6514
3244.3111
3280.2012
3292.1196
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439938
Eh
Energy
Value
Units
HF
-1580.2143994
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439938
Eh
Energy
Value
Units
HF
-1580.2143994
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.29536767
Eh
Energy
Value
Units
HF
-1580.2953677
Eh
Report data
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