GENERAL INFO
Title:
flusilazole_CONF15_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204114
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:
-1272.53209834
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209834
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
0.228248
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
-1272.303850
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1810
27.0148
36.9698
44.4743
56.4500
60.0947
92.9832
108.8744
134.1878
154.5714
166.6323
178.0580
181.3940
217.3362
227.7462
296.4732
298.8619
358.6771
361.8854
388.2183
406.0960
414.0887
416.6238
420.5562
425.3051
522.7163
526.9550
590.6306
627.3244
637.2461
641.5313
645.1522
670.4654
691.8227
715.0351
722.1780
725.1244
745.9559
768.1102
814.6056
818.5388
830.8756
832.5327
833.8739
836.1435
844.9679
847.6828
872.3474
896.5134
950.0372
966.7800
967.3827
990.5320
993.6693
1027.5776
1030.0278
1031.0811
1116.3048
1118.0871
1121.0130
1122.5786
1145.7862
1150.7246
1175.9281
1177.9407
1221.2207
1225.6672
1231.9179
1269.8362
1280.8376
1292.1290
1299.9236
1305.1120
1319.3370
1332.0023
1337.3152
1373.1096
1409.2497
1412.6463
1449.1764
1450.7444
1456.2845
1477.2301
1521.9491
1524.3858
1526.8118
1619.1775
1619.7254
1620.0132
1621.6804
3019.5577
3059.4779
3091.5865
3097.4846
3111.2393
3165.3592
3168.5237
3169.0294
3170.0858
3195.7164
3196.4307
3196.6107
3196.8435
3246.1983
3260.3512
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209834
Eh
Energy
Value
Units
HF
-1272.5320983
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53209834
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:
-1272.60436569
Eh
Energy
Value
Units
HF
-1272.6043657
Eh
Report data
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