GENERAL INFO
Title:
tetraconazole_CONF87_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201393
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:
-2061.68206148
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68206148
Eh
Zero-point correction
0.236309
Eh
Thermal correction to Energy
0.256398
Eh
Thermal correction to Enthalpy
0.257342
Eh
Thermal correction to Gibbs Free Energy
0.183768
Eh
Sum of electronic and zero-point Energies
-2061.445752
Eh
Sum of electronic and thermal Energies
-2061.425664
Eh
Sum of electronic and thermal Enthalpies
-2061.424719
Eh
Sum of electronic and thermal Free Energies
-2061.498294
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.5129
14.2573
25.5924
39.1357
50.6395
56.0402
71.6803
90.6896
94.7210
121.3330
154.2246
166.2004
168.9241
182.0368
212.4835
215.5341
253.5928
309.9131
318.3562
350.7953
372.7231
392.7113
401.9660
412.1417
442.2295
464.5744
490.7091
528.8559
555.4526
570.4668
584.5231
595.6716
651.8429
661.9567
690.3840
702.8666
716.3331
729.9111
772.5783
814.5220
839.4599
853.8242
881.1816
884.1838
899.6678
905.0689
947.2133
973.2026
982.5197
1004.5104
1006.5154
1025.0920
1052.4039
1055.1438
1067.6487
1077.5716
1109.9597
1118.3761
1142.0419
1142.8400
1177.2200
1197.1238
1224.8377
1235.5820
1268.7705
1285.2218
1291.0906
1306.7836
1312.7907
1337.5764
1342.9196
1359.5749
1368.1666
1385.5821
1402.9829
1413.9667
1419.0413
1454.4507
1472.4371
1484.9634
1505.3782
1521.1329
1531.1239
1595.8805
1624.4374
3067.7612
3077.4406
3100.6747
3134.4746
3136.2478
3152.0451
3193.9987
3209.3136
3212.5363
3247.6822
3259.5780
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68206148
Eh
Energy
Value
Units
HF
-2061.6820615
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.68206148
Eh
Energy
Value
Units
HF
-2061.6820615
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76686841
Eh
Energy
Value
Units
HF
-2061.7668684
Eh
Report data
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