GENERAL INFO
Title:
flusilazole_CONF43_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204085
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:
-1272.53165789
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165789
Eh
Zero-point correction
0.279905
Eh
Thermal correction to Energy
0.299930
Eh
Thermal correction to Enthalpy
0.300874
Eh
Thermal correction to Gibbs Free Energy
0.229445
Eh
Sum of electronic and zero-point Energies
-1272.251753
Eh
Sum of electronic and thermal Energies
-1272.231728
Eh
Sum of electronic and thermal Enthalpies
-1272.230784
Eh
Sum of electronic and thermal Free Energies
-1272.302213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7488
30.1585
41.4634
57.5413
67.8552
69.7134
96.7332
109.4713
136.3097
154.1907
167.0282
178.4805
185.6778
214.7496
226.1777
295.4140
302.5026
359.2118
363.0320
387.4728
400.2932
416.0610
419.4768
421.6972
425.1942
525.0540
528.9932
590.0876
625.2349
635.3795
642.5579
644.8584
672.3373
690.3746
716.3681
723.0722
725.5482
747.3868
759.3161
813.6040
818.0141
830.6772
833.7200
835.2013
837.8308
846.8349
848.1000
866.9198
895.4035
951.9256
968.2801
972.4741
994.7997
996.0441
1028.0584
1030.2989
1030.3805
1114.6132
1119.6148
1121.9299
1122.8717
1140.2144
1149.2151
1176.1771
1178.6924
1223.7802
1226.0547
1228.6338
1270.6961
1282.0081
1289.5748
1299.6379
1304.7397
1315.0365
1333.9030
1336.6611
1380.7034
1409.0932
1412.3694
1443.5969
1449.7413
1450.3722
1476.7077
1523.1627
1524.4435
1526.4940
1619.2108
1619.7322
1620.7036
1621.2038
3020.4417
3064.2263
3092.8460
3098.3744
3119.9266
3163.4644
3170.3276
3171.1317
3173.5134
3196.2099
3196.5454
3196.8018
3197.5026
3247.8639
3263.6176
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165789
Eh
Energy
Value
Units
HF
-1272.5316579
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165789
Eh
Energy
Value
Units
HF
-1272.5316579
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60384800
Eh
Energy
Value
Units
HF
-1272.603848
Eh
Report data
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