GENERAL INFO
Title:
triticonazole_E_CONF34_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201028
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:
-1359.84450816
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
Eh
Zero-point correction
0.345118
Eh
Thermal correction to Energy
0.365096
Eh
Thermal correction to Enthalpy
0.366041
Eh
Thermal correction to Gibbs Free Energy
0.295666
Eh
Sum of electronic and zero-point Energies
-1359.499390
Eh
Sum of electronic and thermal Energies
-1359.479412
Eh
Sum of electronic and thermal Enthalpies
-1359.478468
Eh
Sum of electronic and thermal Free Energies
-1359.548843
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8701
38.7337
57.4246
59.2652
83.7526
90.3746
113.2418
125.8607
157.0539
184.0170
190.7673
237.1399
244.6432
261.4916
271.7714
287.6136
309.9467
321.8849
331.2706
370.3943
385.3896
403.5888
415.6273
422.8492
433.4002
460.2094
462.3636
514.9607
518.2272
565.7907
603.5656
643.4296
652.6343
669.0395
687.9474
691.9192
706.5682
731.7275
748.8169
793.1802
828.9864
829.6161
838.3421
871.4761
874.0228
899.2820
904.4297
914.9725
938.5119
950.3080
959.8861
964.4526
982.4156
985.7765
1000.5952
1010.1142
1015.9668
1025.4371
1031.8439
1060.0061
1083.9781
1094.6080
1134.9090
1138.8573
1143.9034
1156.0160
1197.4406
1209.6657
1222.3854
1229.2125
1229.4693
1236.8890
1254.4591
1270.6319
1290.0621
1299.2480
1317.2073
1326.7806
1331.9950
1341.6900
1349.0855
1388.1965
1396.8286
1401.8424
1407.4862
1418.7289
1437.9984
1464.7798
1476.2061
1482.6289
1484.8493
1487.3676
1502.0824
1505.4672
1510.3038
1516.0292
1530.5468
1599.3304
1624.9947
1701.3157
3019.2983
3024.5250
3026.7207
3046.7805
3068.9809
3079.2559
3086.5455
3089.7736
3090.0856
3090.4938
3103.0369
3104.0857
3158.1525
3168.4349
3194.0729
3197.4116
3248.8231
3261.2598
3271.5667
3815.4384
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
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:
-1359.90809470
Eh
Energy
Value
Units
HF
-1359.9080947
Eh
Report data
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