GENERAL INFO
Title:
tetraconazole_CONF98_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201383
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:
-2061.68329173
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68329173
Eh
Zero-point correction
0.236402
Eh
Thermal correction to Energy
0.257400
Eh
Thermal correction to Enthalpy
0.258345
Eh
Thermal correction to Gibbs Free Energy
0.181167
Eh
Sum of electronic and zero-point Energies
-2061.446889
Eh
Sum of electronic and thermal Energies
-2061.425891
Eh
Sum of electronic and thermal Enthalpies
-2061.424947
Eh
Sum of electronic and thermal Free Energies
-2061.502125
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0951
20.0728
23.6414
33.5553
35.9339
52.7151
67.6994
88.1583
101.5573
123.3040
144.8653
168.7183
174.3301
195.9741
205.0477
241.9328
253.9268
291.5898
328.1501
357.5435
370.4937
393.6281
397.1463
405.2790
437.8523
460.1464
510.5974
531.8924
556.3954
571.5199
585.2028
608.5894
633.7416
657.6248
686.3266
693.8157
722.9025
755.8803
776.0947
814.5852
826.8606
842.9936
881.5771
881.9477
903.2078
921.9367
948.4625
964.0339
977.2174
989.4049
1012.2691
1023.6620
1039.5974
1057.4276
1060.3897
1093.6986
1112.7669
1120.5471
1143.6300
1173.6522
1176.7302
1203.2991
1226.8355
1242.9463
1259.9781
1274.8732
1286.6676
1293.0198
1298.6787
1320.2002
1341.3127
1365.6984
1374.2218
1397.3966
1406.0584
1412.6349
1427.2585
1451.4290
1476.2124
1482.8060
1501.3345
1529.7204
1531.3724
1595.9184
1623.6486
3071.3169
3084.8426
3087.4408
3137.5438
3140.6567
3148.7925
3199.7874
3211.4587
3213.0630
3246.5617
3259.1403
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68329173
Eh
Energy
Value
Units
HF
-2061.6832917
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68329173
Eh
Energy
Value
Units
HF
-2061.6832917
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76795730
Eh
Energy
Value
Units
HF
-2061.7679573
Eh
Report data
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