GENERAL INFO
Title:
triticonazole_E_CONF35_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201027
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.84450813
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Zero-point correction
0.345113
Eh
Thermal correction to Energy
0.365094
Eh
Thermal correction to Enthalpy
0.366038
Eh
Thermal correction to Gibbs Free Energy
0.295638
Eh
Sum of electronic and zero-point Energies
-1359.499395
Eh
Sum of electronic and thermal Energies
-1359.479414
Eh
Sum of electronic and thermal Enthalpies
-1359.478470
Eh
Sum of electronic and thermal Free Energies
-1359.548870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6997
38.3887
57.3844
59.1796
83.6631
90.3562
113.1224
125.8752
157.0407
184.0110
190.7665
237.1166
244.5567
261.4633
271.7126
287.6231
309.9274
321.8524
331.2224
370.3886
385.3992
403.6021
415.4250
422.8275
433.1401
460.2157
462.3716
514.9383
518.1779
565.7774
603.5685
643.4239
652.6295
669.0290
687.9289
691.9112
706.5723
731.6878
748.8127
793.1748
828.8631
829.5428
838.3304
871.4708
874.0327
899.2676
904.4370
914.9774
938.5124
950.3146
959.8804
964.3328
982.3278
985.7548
1000.5870
1010.1041
1015.9619
1025.4302
1031.8477
1059.9824
1083.9657
1094.6018
1134.9138
1138.8407
1143.9127
1156.0195
1197.4152
1209.6417
1222.3899
1229.2214
1229.4771
1236.8914
1254.4564
1270.6237
1290.0779
1299.2496
1317.2094
1326.7686
1331.9821
1341.6914
1349.0959
1388.2092
1396.8642
1401.8303
1407.4854
1418.7149
1437.9786
1464.7840
1476.2201
1482.6402
1484.8424
1487.3556
1502.0308
1505.4706
1510.2967
1516.0262
1530.5498
1599.3375
1624.9933
1701.3219
3019.3119
3024.5409
3026.7767
3046.7980
3068.9857
3079.2764
3086.5528
3089.7879
3090.0949
3090.5193
3103.0685
3104.1136
3158.1765
3168.4452
3194.0745
3197.4190
3248.8298
3261.2494
3271.4929
3815.3911
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Energy
Value
Units
HF
-1359.8445081
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Energy
Value
Units
HF
-1359.8445081
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90809504
Eh
Energy
Value
Units
HF
-1359.908095
Eh
Report data
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