GENERAL INFO
Title:
flusilazole_CONF42_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204086
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:
-1272.53165790
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165790
Eh
Zero-point correction
0.279900
Eh
Thermal correction to Energy
0.299926
Eh
Thermal correction to Enthalpy
0.300871
Eh
Thermal correction to Gibbs Free Energy
0.229435
Eh
Sum of electronic and zero-point Energies
-1272.251758
Eh
Sum of electronic and thermal Energies
-1272.231731
Eh
Sum of electronic and thermal Enthalpies
-1272.230787
Eh
Sum of electronic and thermal Free Energies
-1272.302222
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7042
30.1549
41.4754
57.5443
67.8455
69.7007
96.7051
109.3782
136.2260
154.1302
166.9829
178.4274
185.3259
214.7318
226.1474
295.3933
302.5060
359.1558
362.9629
387.4384
400.2942
416.0614
419.4698
421.6848
425.1926
525.0528
528.9900
590.0861
625.2398
635.3648
642.5572
644.8484
672.3234
690.3687
716.3559
723.0560
725.5472
747.3829
759.2334
813.5363
817.9632
830.6590
833.7027
835.2004
837.8404
846.8372
848.0971
866.9281
895.4035
951.9362
968.2809
972.4740
994.7919
996.0428
1028.0578
1030.2973
1030.3790
1114.6116
1119.6120
1121.9215
1122.8679
1140.2099
1149.2088
1176.1902
1178.7048
1223.7823
1226.0343
1228.6235
1270.6240
1281.9956
1289.4959
1299.6256
1304.7319
1315.0292
1333.8881
1336.6218
1380.7156
1409.0903
1412.3693
1443.5309
1449.7473
1450.2298
1476.7017
1523.1594
1524.4266
1526.4972
1619.2043
1619.7266
1620.6963
1621.1886
3020.4281
3064.2402
3092.8353
3098.3551
3119.9059
3163.3739
3170.3033
3171.1129
3173.5008
3196.1975
3196.5260
3196.7997
3197.4896
3247.8614
3263.6000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165790
Eh
Energy
Value
Units
HF
-1272.5316579
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165790
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:
-1272.60384813
Eh
Energy
Value
Units
HF
-1272.6038481
Eh
Report data
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