GENERAL INFO
Title:
tetraconazole_CONF93_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201387
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:
-2061.68303122
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303122
Eh
Zero-point correction
0.236320
Eh
Thermal correction to Energy
0.257402
Eh
Thermal correction to Enthalpy
0.258346
Eh
Thermal correction to Gibbs Free Energy
0.180618
Eh
Sum of electronic and zero-point Energies
-2061.446711
Eh
Sum of electronic and thermal Energies
-2061.425630
Eh
Sum of electronic and thermal Enthalpies
-2061.424685
Eh
Sum of electronic and thermal Free Energies
-2061.502413
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1573
18.0056
21.1874
29.3165
50.1902
57.0707
66.3371
81.3090
93.1899
121.8407
139.7909
168.1267
170.0156
188.8193
213.8769
233.3047
261.7871
274.6515
312.3242
350.9553
370.7429
387.7193
399.1934
410.0404
440.6701
459.3940
485.3635
524.0351
566.9259
570.6777
578.7220
624.9957
659.2537
664.7459
691.4921
694.9577
707.8286
741.9458
781.0144
821.3599
829.3326
850.4486
883.2717
884.5979
903.3010
911.6146
945.2066
971.4921
980.3303
1000.4398
1003.2948
1028.7044
1048.2075
1052.7001
1069.6354
1076.5239
1117.6487
1121.1639
1141.4118
1143.7313
1170.6395
1201.2227
1221.1790
1229.3196
1278.7323
1282.8380
1292.3118
1306.2346
1315.1848
1330.2320
1352.6574
1361.7338
1366.7503
1381.1900
1410.2831
1418.7182
1427.4231
1435.3617
1482.5929
1493.1169
1505.1031
1511.1441
1532.5284
1595.0450
1623.6228
3074.5580
3086.7251
3089.4216
3133.8900
3136.2844
3149.6950
3199.0366
3212.2088
3213.4862
3247.3576
3257.3794
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303122
Eh
Energy
Value
Units
HF
-2061.6830312
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68303122
Eh
Energy
Value
Units
HF
-2061.6830312
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76776924
Eh
Energy
Value
Units
HF
-2061.7677692
Eh
Report data
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