GENERAL INFO
Title:
tetraconazole_CONF99_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201382
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
0.236318
Eh
Thermal correction to Energy
0.257457
Eh
Thermal correction to Enthalpy
0.258401
Eh
Thermal correction to Gibbs Free Energy
0.180389
Eh
Sum of electronic and zero-point Energies
-2061.445491
Eh
Sum of electronic and thermal Energies
-2061.424353
Eh
Sum of electronic and thermal Enthalpies
-2061.423409
Eh
Sum of electronic and thermal Free Energies
-2061.501421
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5175
19.7866
25.0029
29.4235
39.1358
50.3412
75.2061
91.2510
95.2310
123.7289
131.6571
163.1640
169.1507
180.8771
211.6795
215.0403
227.8265
303.8033
340.8237
350.6906
363.6242
397.5792
402.9730
411.3521
436.6995
449.3255
488.8085
528.9818
534.3360
569.3834
580.2043
590.4906
660.4256
664.6556
691.0077
710.8653
716.1777
737.6299
763.8705
817.7044
839.3698
851.7603
877.8639
884.8261
898.5130
911.9093
945.3947
980.9709
985.4271
999.5001
1003.3885
1029.9778
1055.0003
1055.9661
1070.4879
1104.6860
1108.5379
1119.6893
1141.5627
1144.7417
1178.7999
1191.3133
1225.2249
1228.5459
1278.4285
1280.4243
1294.9831
1310.3583
1315.7666
1336.5133
1361.2419
1369.8925
1375.0938
1394.8760
1406.9321
1415.3332
1426.2727
1453.1079
1476.2669
1491.2086
1501.3317
1510.8080
1531.7587
1596.7183
1625.9334
3074.8086
3085.6084
3097.2699
3133.7582
3136.7750
3142.4300
3183.0170
3205.9047
3214.3709
3247.3230
3254.3612
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68180972
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:
-2061.76665042
Eh
Energy
Value
Units
HF
-2061.7666504
Eh
Report data
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