GENERAL INFO
Title:
triticonazole_Z_CONF11_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200981
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:
-1359.85248663
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248663
Eh
Zero-point correction
0.344940
Eh
Thermal correction to Energy
0.364993
Eh
Thermal correction to Enthalpy
0.365937
Eh
Thermal correction to Gibbs Free Energy
0.294342
Eh
Sum of electronic and zero-point Energies
-1359.507547
Eh
Sum of electronic and thermal Energies
-1359.487493
Eh
Sum of electronic and thermal Enthalpies
-1359.486549
Eh
Sum of electronic and thermal Free Energies
-1359.558144
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.0498
26.9875
39.8552
68.7485
78.4374
90.3772
97.8388
138.3663
166.4666
185.6626
201.7091
229.8330
241.6230
246.3568
265.3759
299.7761
322.1909
329.7671
343.5551
356.0313
378.3233
391.1011
403.2730
419.1718
423.7367
431.9195
476.2703
524.1579
536.5800
568.4695
605.0344
624.0908
647.2881
663.1190
685.4840
692.3315
727.0659
732.3018
767.9355
798.0933
826.0177
831.0113
835.4935
879.3914
882.0821
900.1192
908.0891
923.1153
939.8758
950.4270
962.6291
965.3635
982.4328
985.4981
993.7665
1015.7767
1020.3938
1023.3033
1029.6954
1048.6803
1081.4604
1097.4156
1131.3729
1137.6050
1144.1824
1153.6052
1193.3276
1215.1618
1217.8215
1227.0779
1238.2913
1241.8807
1246.6398
1272.4896
1290.3168
1309.9057
1317.1688
1325.5816
1333.5160
1339.7442
1345.7604
1380.1117
1395.2545
1403.7128
1404.6851
1419.4324
1439.0536
1461.9143
1464.2748
1481.8546
1483.8518
1487.5945
1499.9604
1504.6452
1506.7788
1519.2401
1532.4222
1596.9742
1624.6352
1701.9328
3018.7905
3023.1010
3025.9680
3040.2985
3057.4008
3078.4288
3083.0841
3085.4809
3089.6592
3091.4979
3099.3150
3132.6813
3165.1416
3171.9184
3191.8723
3199.1754
3236.6743
3247.9056
3271.2200
3795.8818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248663
Eh
Energy
Value
Units
HF
-1359.8524866
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248663
Eh
Energy
Value
Units
HF
-1359.8524866
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91605670
Eh
Energy
Value
Units
HF
-1359.9160567
Eh
Report data
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