GENERAL INFO
Title:
flusilazole_CONF16_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204113
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:
-1272.53130954
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53130954
Eh
Zero-point correction
0.279620
Eh
Thermal correction to Energy
0.299891
Eh
Thermal correction to Enthalpy
0.300835
Eh
Thermal correction to Gibbs Free Energy
0.227509
Eh
Sum of electronic and zero-point Energies
-1272.251689
Eh
Sum of electronic and thermal Energies
-1272.231419
Eh
Sum of electronic and thermal Enthalpies
-1272.230475
Eh
Sum of electronic and thermal Free Energies
-1272.303801
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8036
28.2460
30.4036
37.4738
40.9499
63.6872
87.2208
100.2067
121.5847
149.5482
156.0872
178.1292
187.7281
214.9512
236.3419
294.8300
302.2173
351.8155
355.7199
387.4652
406.7603
414.3929
415.5792
420.5702
424.3361
521.5837
528.0671
589.3562
627.1203
635.8616
641.3761
642.9845
672.1090
690.9832
710.8115
723.5633
727.4371
745.3148
761.6428
810.5653
818.1630
828.3858
832.6265
833.6841
835.2513
844.8339
847.9408
874.8240
896.5791
950.2808
967.1985
967.6303
990.9576
1000.1263
1030.0139
1030.6369
1031.7165
1115.8528
1118.9675
1119.8385
1121.1688
1145.1304
1152.2441
1175.7415
1177.7673
1223.4423
1225.2707
1231.2270
1271.7124
1283.1533
1291.7769
1301.8572
1302.8157
1321.9710
1334.8784
1337.0350
1377.2454
1410.7838
1411.4778
1448.3596
1450.8693
1457.6512
1478.3662
1523.3391
1524.0270
1527.4035
1618.8690
1619.5852
1620.2828
1620.7385
3022.8184
3061.5786
3093.9932
3100.0681
3112.9294
3165.0978
3166.2871
3170.0931
3173.9666
3195.1327
3196.4056
3196.6557
3196.9201
3246.8047
3260.8506
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53130954
Eh
Energy
Value
Units
HF
-1272.5313095
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.53130954
Eh
Energy
Value
Units
HF
-1272.5313095
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1272.60351203
Eh
Energy
Value
Units
HF
-1272.603512
Eh
Report data
This HTML file