GENERAL INFO
Title:
flusilazole_CONF41_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204087
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:
-1272.53165797
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165797
Eh
Zero-point correction
0.279901
Eh
Thermal correction to Energy
0.299927
Eh
Thermal correction to Enthalpy
0.300871
Eh
Thermal correction to Gibbs Free Energy
0.229437
Eh
Sum of electronic and zero-point Energies
-1272.251757
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
-1272.302221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7329
30.1545
41.4564
57.5354
67.8430
69.6779
96.7334
109.4040
136.2374
154.1540
166.9924
178.4344
185.2795
214.7314
226.1604
295.4071
302.5003
359.1643
362.9791
387.4474
400.2844
416.0596
419.4712
421.6920
425.1916
525.0462
528.9906
590.0869
625.2360
635.3672
642.5588
644.8501
672.3304
690.3723
716.3571
723.0604
725.5492
747.3866
759.2517
813.5374
817.9521
830.6505
833.7003
835.1993
837.8330
846.8388
848.0930
866.9131
895.4173
951.9403
968.2824
972.4591
994.7987
996.0299
1028.0592
1030.3009
1030.3822
1114.6162
1119.6096
1121.9222
1122.8664
1140.2035
1149.2257
1176.1746
1178.6886
1223.7755
1226.0203
1228.6322
1270.6417
1282.0130
1289.4757
1299.6398
1304.7449
1315.0258
1333.8991
1336.6234
1380.7033
1409.0934
1412.3719
1443.5288
1449.7408
1450.2209
1476.6905
1523.1614
1524.4241
1526.4940
1619.2071
1619.7360
1620.7064
1621.2095
3020.4418
3064.1969
3092.8541
3098.3817
3119.9285
3163.4283
3170.3343
3171.1271
3173.5293
3196.2137
3196.5389
3196.8062
3197.5063
3247.8693
3263.6434
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165797
Eh
Energy
Value
Units
HF
-1272.531658
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53165797
Eh
Energy
Value
Units
HF
-1272.531658
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60384805
Eh
Energy
Value
Units
HF
-1272.6038481
Eh
Report data
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