GENERAL INFO
Title:
tetraconazole_CONF141_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201532
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:
-2061.68148736
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68148736
Eh
Zero-point correction
0.236455
Eh
Thermal correction to Energy
0.257468
Eh
Thermal correction to Enthalpy
0.258413
Eh
Thermal correction to Gibbs Free Energy
0.181515
Eh
Sum of electronic and zero-point Energies
-2061.445033
Eh
Sum of electronic and thermal Energies
-2061.424019
Eh
Sum of electronic and thermal Enthalpies
-2061.423075
Eh
Sum of electronic and thermal Free Energies
-2061.499972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.7121
22.3596
25.5910
34.8378
42.4445
55.5642
68.1626
74.4714
93.1949
131.4614
142.2125
163.0733
171.2811
197.9606
212.0593
234.3021
240.1387
302.3014
342.6057
354.1287
365.9078
386.0819
399.4381
411.7737
447.6983
455.0761
488.7015
520.5951
559.5340
573.6150
578.3922
615.8337
659.2477
667.8781
691.2022
696.9484
707.7420
743.0026
781.3797
809.4993
831.3191
849.1648
873.9664
883.2800
901.3861
904.7079
944.6569
965.8492
977.9345
993.3974
1001.5971
1025.6163
1047.9319
1054.6931
1060.7658
1072.3725
1113.5309
1118.4367
1141.9290
1146.1674
1173.5880
1204.2307
1225.3496
1228.0927
1275.5952
1283.9893
1294.2986
1309.5945
1322.2742
1335.8587
1355.9653
1363.4183
1366.7937
1398.1977
1409.7375
1420.1755
1428.6310
1441.0539
1469.2364
1497.0989
1509.2548
1514.1989
1533.5648
1595.4715
1623.9373
3070.1022
3091.9362
3093.5374
3136.3904
3147.7948
3149.4846
3201.1349
3211.6685
3215.3210
3247.2178
3255.3320
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68148736
Eh
Energy
Value
Units
HF
-2061.6814874
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68148736
Eh
Energy
Value
Units
HF
-2061.6814874
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76629669
Eh
Energy
Value
Units
HF
-2061.7662967
Eh
Report data
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