GENERAL INFO
Title:
tetraconazole_CONF56_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201420
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:
-2061.68215681
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68215681
Eh
Zero-point correction
0.236566
Eh
Thermal correction to Energy
0.257404
Eh
Thermal correction to Enthalpy
0.258348
Eh
Thermal correction to Gibbs Free Energy
0.183145
Eh
Sum of electronic and zero-point Energies
-2061.445590
Eh
Sum of electronic and thermal Energies
-2061.424753
Eh
Sum of electronic and thermal Enthalpies
-2061.423808
Eh
Sum of electronic and thermal Free Energies
-2061.499012
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.8038
27.3986
31.5157
43.7302
51.6813
60.7446
81.7972
96.8990
97.6348
118.6355
154.9825
169.1976
172.6723
181.1841
214.9854
216.2334
265.5340
320.1235
324.5034
351.1664
368.7098
387.3739
399.9079
415.2443
444.1844
463.4619
489.0092
528.1580
556.2887
570.9768
585.3005
594.8975
651.3219
663.3569
691.8848
701.7832
714.6878
731.5274
778.1562
816.2469
839.3421
851.4985
882.9329
883.1859
896.1621
904.9566
948.6175
969.2783
978.0935
997.5871
1002.9454
1024.7894
1053.1558
1056.4657
1071.1411
1073.3085
1107.2906
1116.6592
1141.6947
1146.1369
1173.5425
1200.0253
1226.7236
1236.7063
1267.0341
1284.3843
1292.0963
1300.0470
1314.6753
1335.4200
1343.9127
1370.2566
1371.5547
1388.5830
1402.5499
1413.8734
1424.1569
1457.1844
1468.3501
1486.5426
1503.4738
1522.3939
1531.9410
1595.6141
1624.1069
3073.1037
3081.9208
3096.0389
3136.3024
3140.4007
3149.2065
3191.7520
3209.4428
3212.2490
3248.1803
3263.7616
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68215681
Eh
Energy
Value
Units
HF
-2061.6821568
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68215681
Eh
Energy
Value
Units
HF
-2061.6821568
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76687281
Eh
Energy
Value
Units
HF
-2061.7668728
Eh
Report data
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