GENERAL INFO
Title:
triticonazole_E_CONF8_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201042
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606505
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606505
Eh
Zero-point correction
0.345089
Eh
Thermal correction to Energy
0.365258
Eh
Thermal correction to Enthalpy
0.366202
Eh
Thermal correction to Gibbs Free Energy
0.295072
Eh
Sum of electronic and zero-point Energies
-1359.470976
Eh
Sum of electronic and thermal Energies
-1359.450808
Eh
Sum of electronic and thermal Enthalpies
-1359.449863
Eh
Sum of electronic and thermal Free Energies
-1359.520994
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0198
28.8315
44.0544
63.0209
82.4236
101.8728
105.0522
116.5206
141.5964
184.9240
194.0760
241.4020
248.2770
252.6385
277.3810
284.9268
289.2970
308.0590
327.8867
342.2415
371.5443
387.0571
405.4774
420.6220
436.7573
448.4167
459.8234
508.8110
517.7500
562.3234
600.7729
646.0388
651.4941
668.3894
678.8599
692.6323
710.2918
744.6058
760.8087
793.8717
830.2104
838.1429
847.2689
862.2454
874.5485
881.0081
896.7318
919.1053
936.4424
959.9038
967.9253
974.5821
987.0314
996.9549
1000.7269
1006.8691
1021.3117
1033.2297
1034.6850
1062.1947
1089.2584
1099.5144
1132.6912
1137.1786
1154.6695
1159.7926
1197.6949
1206.7284
1223.7105
1230.5032
1235.1313
1240.0021
1259.6417
1279.3176
1293.7116
1304.7614
1305.3465
1322.2201
1326.0949
1343.8885
1355.4115
1380.0501
1390.6815
1396.5546
1406.0137
1422.9241
1424.3487
1466.6347
1478.3035
1485.9094
1495.3335
1498.8347
1516.1259
1516.9067
1518.4539
1524.2412
1536.4015
1597.2912
1630.4043
1726.8450
3021.8702
3027.6213
3031.3373
3044.6061
3069.0474
3082.2120
3087.9311
3088.9097
3091.8017
3096.7006
3101.4611
3102.7337
3151.1820
3164.6225
3197.8579
3198.7066
3236.9005
3245.4814
3261.6016
3817.2881
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606505
Eh
Energy
Value
Units
HF
-1359.816065
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606505
Eh
Energy
Value
Units
HF
-1359.816065
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.88086078
Eh
Energy
Value
Units
HF
-1359.8808608
Eh
Report data
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