GENERAL INFO
Title:
flusilazole_CONF14_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204115
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:
-1272.53209831
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209831
Eh
Zero-point correction
0.279715
Eh
Thermal correction to Energy
0.299861
Eh
Thermal correction to Enthalpy
0.300805
Eh
Thermal correction to Gibbs Free Energy
0.228255
Eh
Sum of electronic and zero-point Energies
-1272.252384
Eh
Sum of electronic and thermal Energies
-1272.232237
Eh
Sum of electronic and thermal Enthalpies
-1272.231293
Eh
Sum of electronic and thermal Free Energies
-1272.303844
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3288
27.0361
36.9959
44.5217
56.3727
60.0335
92.9647
108.8918
134.2062
154.5692
166.6371
178.0370
181.3621
217.3386
227.7349
296.4607
298.8421
358.7078
361.9119
388.2248
406.0730
414.0939
416.6254
420.5595
425.2996
522.7386
526.9419
590.6327
627.3200
637.2337
641.5306
645.1483
670.4593
691.8148
715.0321
722.1775
725.1305
745.9632
768.1111
814.6079
818.5327
830.8817
832.5514
833.8846
836.1438
844.9752
847.6707
872.3247
896.4935
950.0192
966.8155
967.3787
990.5552
993.6447
1027.6058
1030.0292
1031.0772
1116.3082
1118.0879
1121.0120
1122.5780
1145.7637
1150.7337
1175.9337
1177.9458
1221.2360
1225.6569
1231.9198
1269.8653
1280.8226
1292.1088
1299.9194
1305.1092
1319.3597
1332.0163
1337.2999
1373.1288
1409.2540
1412.6481
1449.1738
1450.7382
1456.3230
1477.2142
1521.9558
1524.3812
1526.8097
1619.1830
1619.7188
1620.0208
1621.6770
3019.5623
3059.4495
3091.6165
3097.4731
3111.2283
3165.3593
3168.5151
3169.0044
3170.0798
3195.7279
3196.4204
3196.6088
3196.8439
3246.2228
3260.3379
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209831
Eh
Energy
Value
Units
HF
-1272.5320983
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209831
Eh
Energy
Value
Units
HF
-1272.5320983
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60436590
Eh
Energy
Value
Units
HF
-1272.6043659
Eh
Report data
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