GENERAL INFO
Title:
flusilazole_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204071
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C16H15F2N3Si
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:
-1272.53166043
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53166043
Eh
Zero-point correction
0.279415
Eh
Thermal correction to Energy
0.299754
Eh
Thermal correction to Enthalpy
0.300698
Eh
Thermal correction to Gibbs Free Energy
0.226728
Eh
Sum of electronic and zero-point Energies
-1272.252245
Eh
Sum of electronic and thermal Energies
-1272.231906
Eh
Sum of electronic and thermal Enthalpies
-1272.230962
Eh
Sum of electronic and thermal Free Energies
-1272.304932
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2856
27.9287
33.4008
37.8040
44.4657
50.4162
82.6138
99.8305
125.5459
151.3453
160.3252
166.7068
181.7543
217.4663
228.3124
274.5266
303.4986
350.2984
362.1128
381.4081
412.9890
414.8341
415.1836
419.2650
433.4589
522.8354
526.2531
591.0977
628.9026
639.8884
641.7995
652.8946
677.5514
690.4223
705.5602
717.1959
726.5453
729.5430
778.7605
805.5566
822.3659
829.2840
834.6491
836.5349
841.6603
844.3918
846.8989
874.1419
895.1130
948.0387
965.5860
967.5058
989.3911
991.3022
1027.1845
1029.6138
1030.4919
1115.8133
1117.2134
1120.3633
1122.3075
1145.3413
1151.7248
1175.2661
1177.5231
1220.3738
1222.9777
1231.9813
1266.2631
1279.6059
1287.9943
1299.0570
1305.2336
1320.3396
1331.0139
1333.2480
1375.5070
1408.5536
1411.6158
1444.1232
1451.0068
1459.1834
1478.5072
1521.5719
1522.5410
1526.9792
1619.0592
1619.1873
1619.8140
1620.7121
3022.0732
3061.1100
3093.2144
3106.3224
3115.3500
3159.9762
3162.8424
3165.5227
3171.5072
3195.5093
3195.7103
3196.1405
3197.2698
3245.1951
3259.6557
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53166043
Eh
Energy
Value
Units
HF
-1272.5316604
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53166043
Eh
Energy
Value
Units
HF
-1272.5316604
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60397342
Eh
Energy
Value
Units
HF
-1272.6039734
Eh
Report data
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