GENERAL INFO
Title:
tetraconazole_CONF631_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201411
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.68257380
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257380
Eh
Zero-point correction
0.236361
Eh
Thermal correction to Energy
0.257369
Eh
Thermal correction to Enthalpy
0.258313
Eh
Thermal correction to Gibbs Free Energy
0.181235
Eh
Sum of electronic and zero-point Energies
-2061.446212
Eh
Sum of electronic and thermal Energies
-2061.425205
Eh
Sum of electronic and thermal Enthalpies
-2061.424260
Eh
Sum of electronic and thermal Free Energies
-2061.501339
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4672
22.9530
25.2553
28.2491
45.7642
51.3630
66.7867
80.9297
90.5432
134.2514
146.0540
156.3902
170.1866
197.6743
230.8385
235.1515
250.8219
286.9213
330.1266
359.6684
368.7147
387.0232
398.6409
409.7991
446.1459
458.5551
487.2771
523.4569
548.7861
572.1984
577.3464
621.8123
659.5510
665.6681
691.6626
698.1588
732.8043
760.5013
779.5039
809.6912
821.8527
838.6128
876.5220
884.0935
896.5547
905.4855
931.2334
945.6664
972.6220
991.3754
1006.5686
1027.8279
1046.1199
1057.9797
1064.0981
1095.1834
1115.8479
1118.8592
1141.3701
1168.6963
1171.0346
1203.1396
1226.4913
1233.0874
1265.2822
1282.0752
1286.3236
1301.0030
1318.6964
1326.3904
1349.8291
1361.7944
1365.4256
1379.3424
1408.5187
1415.2481
1424.9195
1439.0591
1481.6230
1496.6867
1506.3950
1516.2815
1532.2082
1595.3997
1623.9014
3075.5436
3087.1826
3091.1485
3134.4444
3144.6714
3148.4673
3201.0645
3211.3635
3215.4551
3247.9997
3254.8908
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257380
Eh
Energy
Value
Units
HF
-2061.6825738
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257380
Eh
Energy
Value
Units
HF
-2061.6825738
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76744040
Eh
Energy
Value
Units
HF
-2061.7674404
Eh
Report data
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