GENERAL INFO
Title:
flusilazole_CONF7_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204072
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:
-1272.53168086
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53168086
Eh
Zero-point correction
0.279487
Eh
Thermal correction to Energy
0.299812
Eh
Thermal correction to Enthalpy
0.300756
Eh
Thermal correction to Gibbs Free Energy
0.226379
Eh
Sum of electronic and zero-point Energies
-1272.252193
Eh
Sum of electronic and thermal Energies
-1272.231869
Eh
Sum of electronic and thermal Enthalpies
-1272.230925
Eh
Sum of electronic and thermal Free Energies
-1272.305302
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5248
19.5031
29.0085
36.8525
43.0993
52.5392
83.9116
99.1193
125.2845
149.5639
170.8169
176.1969
189.9527
215.8733
227.2226
280.2905
304.2732
349.3577
362.5695
379.9555
411.9166
415.9350
416.3343
421.6515
431.5618
522.5183
525.2137
591.1563
629.1719
640.3193
641.6943
652.0203
676.6605
690.4591
704.4541
716.6332
725.7081
730.3690
777.8815
806.4305
822.8179
829.8536
832.1631
836.3286
841.4352
844.4237
846.6968
865.6100
896.8141
947.7539
963.8094
968.8721
987.9064
992.8126
1027.0618
1030.2309
1030.5488
1115.3765
1118.3566
1121.6664
1122.6573
1144.3071
1149.9091
1175.5767
1178.1457
1222.2750
1225.2588
1231.9665
1265.9183
1278.7418
1288.5807
1299.1557
1305.1974
1319.1488
1332.3132
1336.1285
1376.8007
1408.8193
1412.0565
1446.1738
1452.2686
1455.9926
1477.9997
1522.3472
1523.6132
1526.9665
1618.8742
1619.4834
1620.0593
1620.9422
3022.9405
3063.5868
3094.2339
3106.1974
3116.8991
3161.2709
3163.4559
3168.9935
3172.2141
3195.8002
3196.6390
3196.8453
3197.6569
3245.7979
3262.0736
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53168086
Eh
Energy
Value
Units
HF
-1272.5316809
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53168086
Eh
Energy
Value
Units
HF
-1272.5316809
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60396394
Eh
Energy
Value
Units
HF
-1272.6039639
Eh
Report data
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