GENERAL INFO
Title:
tetraconazole_CONF502_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201428
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:
-2061.68257392
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257392
Eh
Zero-point correction
0.236363
Eh
Thermal correction to Energy
0.257369
Eh
Thermal correction to Enthalpy
0.258314
Eh
Thermal correction to Gibbs Free Energy
0.181238
Eh
Sum of electronic and zero-point Energies
-2061.446211
Eh
Sum of electronic and thermal Energies
-2061.425204
Eh
Sum of electronic and thermal Enthalpies
-2061.424260
Eh
Sum of electronic and thermal Free Energies
-2061.501336
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3247
23.0769
25.3112
28.3318
45.7655
51.3791
66.7881
80.9354
90.6367
134.2672
146.0560
156.3854
170.1975
197.7204
230.8317
235.1391
250.8405
286.9543
330.1915
359.7165
368.7393
387.0684
398.6547
409.8027
446.1577
458.5652
487.3028
523.4498
548.7970
572.2038
577.3559
621.8173
659.5585
665.6719
691.6623
698.1560
732.8253
760.5123
779.5033
809.6951
821.8373
838.5991
876.4285
884.0906
896.5775
905.4775
931.2226
945.6610
972.6154
991.4315
1006.5598
1027.8327
1046.1188
1057.9802
1064.1096
1095.1702
1115.8610
1118.8479
1141.3405
1168.6864
1171.0256
1203.1187
1226.4600
1233.0924
1265.2687
1282.0850
1286.3289
1300.9641
1318.7097
1326.4009
1349.8406
1361.7807
1365.3285
1379.3504
1408.4900
1415.2513
1424.9055
1439.0863
1481.6144
1496.6911
1506.3902
1516.3957
1532.2033
1595.3948
1623.8964
3075.5773
3087.1896
3091.1719
3134.4747
3144.6575
3148.4754
3201.0676
3211.3582
3215.4657
3248.0027
3254.8638
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257392
Eh
Energy
Value
Units
HF
-2061.6825739
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68257392
Eh
Energy
Value
Units
HF
-2061.6825739
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76744069
Eh
Energy
Value
Units
HF
-2061.7674407
Eh
Report data
This HTML file