GENERAL INFO
Title:
triticonazole_E_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201041
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:
-1359.81606503
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606503
Eh
Zero-point correction
0.345088
Eh
Thermal correction to Energy
0.365256
Eh
Thermal correction to Enthalpy
0.366201
Eh
Thermal correction to Gibbs Free Energy
0.295076
Eh
Sum of electronic and zero-point Energies
-1359.470977
Eh
Sum of electronic and thermal Energies
-1359.450809
Eh
Sum of electronic and thermal Enthalpies
-1359.449864
Eh
Sum of electronic and thermal Free Energies
-1359.520989
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0887
28.8528
44.0474
63.0191
82.4376
101.8779
105.0570
116.5391
141.5879
184.9182
194.0714
241.4214
248.2890
252.6855
277.4141
284.9405
289.3023
308.0590
327.8682
342.3283
371.5471
387.0548
405.4844
420.6209
436.7628
448.4087
459.8255
508.8035
517.7495
562.3259
600.7669
646.0374
651.4930
668.3879
678.8576
692.6361
710.2865
744.6117
760.8027
793.8674
830.2079
838.1430
847.2757
862.2306
874.5448
881.0065
896.7148
919.1012
936.4343
959.8974
967.9256
974.5747
987.0334
996.9636
1000.7281
1006.8660
1021.3070
1033.2269
1034.6791
1062.1936
1089.2676
1099.5238
1132.6968
1137.1741
1154.6584
1159.7719
1197.6931
1206.7367
1223.6996
1230.5024
1235.1293
1239.9994
1259.6423
1279.3146
1293.7069
1304.7360
1305.3216
1322.2249
1326.0951
1343.8819
1355.3964
1380.0273
1390.6665
1396.5413
1406.0053
1422.9236
1424.3451
1466.6095
1478.2972
1485.9020
1495.3307
1498.8340
1516.1237
1516.9073
1518.4507
1524.2439
1536.3744
1597.2696
1630.4075
1726.8426
3021.8642
3027.6066
3031.3424
3044.6033
3069.0410
3082.2085
3087.9248
3088.9050
3091.7939
3096.6999
3101.4338
3102.7207
3151.1872
3164.6184
3197.8325
3198.6797
3236.8337
3245.4910
3261.6076
3817.2667
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606503
Eh
Energy
Value
Units
HF
-1359.816065
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.81606503
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:
-1359.88086048
Eh
Energy
Value
Units
HF
-1359.8808605
Eh
Report data
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