GENERAL INFO
Title:
triticonazole_Z_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200979
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:
-1359.85235009
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235009
Eh
Zero-point correction
0.345627
Eh
Thermal correction to Energy
0.365428
Eh
Thermal correction to Enthalpy
0.366373
Eh
Thermal correction to Gibbs Free Energy
0.295902
Eh
Sum of electronic and zero-point Energies
-1359.506723
Eh
Sum of electronic and thermal Energies
-1359.486922
Eh
Sum of electronic and thermal Enthalpies
-1359.485977
Eh
Sum of electronic and thermal Free Energies
-1359.556448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9241
28.5363
51.4446
62.9090
77.7605
90.8074
111.8377
139.2804
167.2505
187.6332
198.3323
224.8500
238.7633
246.2730
267.5244
309.5448
328.7233
341.4272
347.3044
355.3416
378.9682
400.0977
420.3795
424.5931
433.3325
479.9678
526.0301
533.3265
560.2895
596.7645
609.3005
626.0107
648.2809
662.7313
684.8092
692.5891
726.3011
734.5118
769.5926
800.3485
829.3701
831.7407
836.7212
875.9194
880.7772
901.4579
903.4800
917.1411
935.9528
956.6667
964.3272
967.1688
985.0845
987.0158
1005.8208
1013.3115
1020.0781
1021.1030
1033.5493
1051.6583
1094.2012
1097.5721
1133.7201
1142.5637
1150.3939
1155.5580
1197.5478
1214.3764
1216.7652
1231.6266
1240.6684
1246.6757
1250.5996
1272.9320
1296.2317
1309.6351
1315.8098
1333.8326
1338.7108
1343.1880
1370.9058
1381.1325
1403.5610
1410.3480
1411.6183
1423.3900
1445.4436
1461.2047
1479.9044
1484.6268
1485.6209
1490.2234
1500.2064
1506.7788
1509.4273
1519.7995
1533.0416
1597.8627
1624.4543
1705.1881
3021.3527
3023.1608
3028.4982
3039.9913
3053.7401
3081.0125
3084.6573
3089.0591
3089.2968
3095.8176
3106.6471
3134.4301
3153.1654
3170.2890
3194.3253
3198.9949
3236.6012
3249.3866
3259.3212
3658.6734
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235009
Eh
Energy
Value
Units
HF
-1359.8523501
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235009
Eh
Energy
Value
Units
HF
-1359.8523501
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91614735
Eh
Energy
Value
Units
HF
-1359.9161474
Eh
Report data
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