GENERAL INFO
Title:
tetraconazole_CONF81_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201396
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:
-2061.68221148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221148
Eh
Zero-point correction
0.236180
Eh
Thermal correction to Energy
0.257220
Eh
Thermal correction to Enthalpy
0.258164
Eh
Thermal correction to Gibbs Free Energy
0.180712
Eh
Sum of electronic and zero-point Energies
-2061.446031
Eh
Sum of electronic and thermal Energies
-2061.424992
Eh
Sum of electronic and thermal Enthalpies
-2061.424047
Eh
Sum of electronic and thermal Free Energies
-2061.501499
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8345
20.0699
24.0547
26.6762
45.1369
47.1649
71.9639
86.6739
98.0666
125.6861
148.4355
165.5701
172.2186
189.0268
211.4423
217.7774
245.5825
326.3267
345.7077
351.1748
364.2952
381.0900
399.0500
418.4406
427.9387
460.7149
518.5089
527.9904
553.9066
576.6658
580.3368
604.8410
634.8047
657.2353
685.6395
692.5619
718.1748
723.2850
763.7715
805.8771
821.4592
846.8323
876.3378
887.2833
907.0989
917.3640
948.3163
971.5096
984.3673
993.6703
1009.4985
1019.4512
1032.8269
1055.5902
1056.5230
1074.5392
1104.1523
1118.8458
1131.6567
1144.6937
1174.1444
1196.3302
1228.3416
1241.9652
1270.2441
1288.4264
1292.9187
1299.3610
1315.0786
1331.5656
1340.4048
1360.8117
1374.8312
1397.8092
1406.0053
1413.3171
1425.5779
1433.4426
1475.5862
1485.0816
1503.7178
1506.9282
1532.1118
1595.4975
1624.6557
3080.9334
3090.1656
3093.8948
3133.8619
3138.1226
3167.0878
3194.8500
3209.5558
3214.5039
3247.8626
3258.3485
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221148
Eh
Energy
Value
Units
HF
-2061.6822115
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68221148
Eh
Energy
Value
Units
HF
-2061.6822115
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76675597
Eh
Energy
Value
Units
HF
-2061.766756
Eh
Report data
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