GENERAL INFO
Title:
tetraconazole_CONF134_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201535
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:
-2061.68180973
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68180973
Eh
Zero-point correction
0.236317
Eh
Thermal correction to Energy
0.257456
Eh
Thermal correction to Enthalpy
0.258400
Eh
Thermal correction to Gibbs Free Energy
0.180392
Eh
Sum of electronic and zero-point Energies
-2061.445492
Eh
Sum of electronic and thermal Energies
-2061.424354
Eh
Sum of electronic and thermal Enthalpies
-2061.423410
Eh
Sum of electronic and thermal Free Energies
-2061.501418
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5002
19.8186
25.0609
29.4467
39.1706
50.3970
75.1811
91.2395
95.2272
123.7333
131.6416
163.1487
169.1530
180.8625
211.6636
215.0267
227.7996
303.7937
340.8050
350.6877
363.6373
397.5647
402.9344
411.3516
436.6682
449.3067
488.8147
528.9747
534.3274
569.3936
580.2052
590.4912
660.4264
664.6610
691.0082
710.8665
716.1831
737.6139
763.8703
817.6996
839.3524
851.7667
877.8656
884.8231
898.5032
911.9116
945.4070
980.9559
985.4202
999.5385
1003.4014
1029.9674
1054.9919
1055.9532
1070.4818
1104.6921
1108.5379
1119.6814
1141.5621
1144.7310
1178.8047
1191.2827
1225.2209
1228.5392
1278.4372
1280.4271
1294.9775
1310.3390
1315.7484
1336.5046
1361.2460
1369.9108
1375.0882
1394.8719
1406.9048
1415.3289
1426.2877
1453.1191
1476.2441
1491.1933
1501.3285
1510.7944
1531.7493
1596.7101
1625.9272
3074.7740
3085.5780
3097.2583
3133.7486
3136.7289
3142.3997
3183.0462
3205.8960
3214.3719
3247.3257
3254.3585
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68180973
Eh
Energy
Value
Units
HF
-2061.6818097
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68180973
Eh
Energy
Value
Units
HF
-2061.6818097
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76665014
Eh
Energy
Value
Units
HF
-2061.7666501
Eh
Report data
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