GENERAL INFO
Title:
triticonazole_E_CONF11_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201038
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:
-1359.84450818
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450818
Eh
Zero-point correction
0.345118
Eh
Thermal correction to Energy
0.365097
Eh
Thermal correction to Enthalpy
0.366041
Eh
Thermal correction to Gibbs Free Energy
0.295662
Eh
Sum of electronic and zero-point Energies
-1359.499390
Eh
Sum of electronic and thermal Energies
-1359.479411
Eh
Sum of electronic and thermal Enthalpies
-1359.478467
Eh
Sum of electronic and thermal Free Energies
-1359.548846
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8096
38.7955
57.4078
59.2738
83.6606
90.4094
113.2373
125.7728
157.0548
184.0104
190.7660
237.1362
244.6061
261.4810
271.7384
287.6033
309.9436
321.8592
331.2840
370.3845
385.3958
403.5969
415.7070
422.8643
433.5413
460.1844
462.3566
514.9651
518.2219
565.7866
603.5604
643.4298
652.6303
669.0504
687.9443
691.9229
706.5547
731.7335
748.8097
793.1750
829.0006
829.6288
838.3407
871.4746
874.0776
899.2592
904.4537
914.9685
938.5122
950.3253
959.8750
964.4674
982.4256
985.7672
1000.5909
1010.1006
1015.9587
1025.4369
1031.8480
1060.0060
1083.9817
1094.6043
1134.9068
1138.8560
1143.9130
1156.0188
1197.4481
1209.6559
1222.3862
1229.2163
1229.4678
1236.9017
1254.4603
1270.6399
1290.0733
1299.2393
1317.2114
1326.7891
1331.9948
1341.6823
1349.0850
1388.1981
1396.8294
1401.8395
1407.4802
1418.7261
1437.9896
1464.7618
1476.2018
1482.6381
1484.8385
1487.3751
1502.0705
1505.4644
1510.2862
1516.0333
1530.5478
1599.3392
1625.0034
1701.2885
3019.3070
3024.5317
3026.7204
3046.7883
3068.9956
3079.2729
3086.5523
3089.7834
3090.0922
3090.5119
3103.0379
3104.0901
3158.1538
3168.4325
3194.0809
3197.4175
3248.8119
3261.2532
3271.5606
3815.4528
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450818
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450818
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90809484
Eh
Energy
Value
Units
HF
-1359.9080948
Eh
Report data
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