GENERAL INFO
Title:
triticonazole_Z_CONF34_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200974
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:
-1359.85079894
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85079894
Eh
Zero-point correction
0.345044
Eh
Thermal correction to Energy
0.364987
Eh
Thermal correction to Enthalpy
0.365931
Eh
Thermal correction to Gibbs Free Energy
0.295763
Eh
Sum of electronic and zero-point Energies
-1359.505755
Eh
Sum of electronic and thermal Energies
-1359.485812
Eh
Sum of electronic and thermal Enthalpies
-1359.484868
Eh
Sum of electronic and thermal Free Energies
-1359.555036
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9923
30.9239
45.7065
70.2397
83.5544
92.9640
105.5778
143.9361
169.4379
192.9735
202.5535
228.9657
248.2905
248.9472
265.9144
298.2980
321.6313
325.2749
341.0702
361.3681
374.8427
379.7915
402.1982
420.9507
423.6282
431.2049
476.0644
525.0324
537.0017
569.8431
607.4705
623.4593
647.3286
662.2432
684.5679
692.5935
726.6259
733.0805
769.4508
796.5711
828.0548
832.0285
835.6383
874.1740
883.5245
897.7772
906.1309
928.4632
941.6584
945.4640
962.6915
966.7079
982.2017
986.3275
993.1407
1013.9037
1018.2654
1021.5907
1036.9053
1048.6680
1080.3436
1098.2431
1130.8789
1139.4491
1141.6005
1153.8726
1192.6276
1217.9273
1218.4644
1228.5069
1237.0545
1242.0493
1250.4983
1272.3815
1286.3532
1312.1044
1317.6273
1326.2817
1334.0105
1340.9605
1349.7711
1379.1908
1392.6925
1403.8672
1406.2888
1419.8873
1441.8096
1466.3900
1469.9633
1479.2532
1485.8569
1486.8828
1498.8720
1503.4195
1507.9082
1519.5466
1532.2626
1597.0545
1624.5596
1699.6810
3019.6231
3023.4352
3024.7744
3037.9119
3054.6540
3079.1025
3082.3166
3085.7670
3091.4257
3092.1452
3099.6669
3131.8764
3155.5804
3172.4372
3193.0406
3199.2368
3237.8549
3245.9469
3257.4621
3797.2605
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85079894
Eh
Energy
Value
Units
HF
-1359.8507989
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85079894
Eh
Energy
Value
Units
HF
-1359.8507989
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91452581
Eh
Energy
Value
Units
HF
-1359.9145258
Eh
Report data
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