GENERAL INFO
Title:
triflumizole_E_CONF323_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/213792
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:
-1580.21439948
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439948
Eh
Zero-point correction
0.284619
Eh
Thermal correction to Energy
0.306472
Eh
Thermal correction to Enthalpy
0.307416
Eh
Thermal correction to Gibbs Free Energy
0.229351
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
-1579.985049
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9303
22.7927
35.6611
42.3277
46.5194
49.3316
58.8092
81.5785
108.4467
120.9953
131.5828
146.8064
163.7739
168.7595
191.7942
232.2139
246.1926
268.6351
279.7333
291.2854
345.9480
352.5886
362.5360
384.3261
422.0360
457.1642
475.7409
500.8186
511.5446
550.7429
590.9320
613.2106
618.4939
656.8349
658.3311
666.5734
690.0637
714.4177
751.6911
765.1245
782.2268
787.4618
828.5232
853.2148
861.2152
887.6068
906.7268
913.9497
915.3405
921.6288
981.3771
991.9246
1005.3875
1018.9293
1053.6644
1054.8075
1058.2601
1074.7223
1083.7279
1115.5274
1119.4521
1122.5352
1137.2378
1154.9656
1169.3432
1181.5010
1232.8468
1261.2779
1264.4522
1277.0371
1298.2171
1306.6641
1320.7637
1323.9697
1332.4541
1333.8867
1338.1131
1399.9336
1410.4699
1422.5567
1438.7651
1450.7057
1479.6384
1487.5141
1496.4020
1499.5233
1502.7228
1510.3971
1517.3399
1561.6793
1597.8039
1635.0244
1730.0513
2974.3625
2988.2623
3007.2108
3017.3556
3026.0289
3057.4947
3061.8636
3081.1701
3087.8077
3190.7176
3204.7764
3218.6407
3244.3087
3280.2208
3292.1204
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439948
Eh
Energy
Value
Units
HF
-1580.2143995
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.21439948
Eh
Energy
Value
Units
HF
-1580.2143995
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1580.29536829
Eh
Energy
Value
Units
HF
-1580.2953683
Eh
Report data
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