GENERAL INFO
Title:
triticonazole_Z_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200962
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534505
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534505
Eh
Zero-point correction
0.345182
Eh
Thermal correction to Energy
0.365095
Eh
Thermal correction to Enthalpy
0.366039
Eh
Thermal correction to Gibbs Free Energy
0.295664
Eh
Sum of electronic and zero-point Energies
-1359.500163
Eh
Sum of electronic and thermal Energies
-1359.480250
Eh
Sum of electronic and thermal Enthalpies
-1359.479306
Eh
Sum of electronic and thermal Free Energies
-1359.549681
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9471
31.8854
50.8012
71.7937
86.2220
93.2311
104.2565
140.6064
168.8857
193.1278
201.4124
229.9967
244.0095
248.6659
268.8011
302.6306
320.5762
330.1901
344.1723
359.5343
379.7107
400.1329
409.0978
420.5791
425.5559
432.6703
477.6895
525.0132
537.4449
568.3096
605.9560
623.9375
646.9639
662.4836
684.8107
690.0681
727.8375
730.0102
767.3456
797.6117
830.3763
831.2752
837.3185
881.6860
888.0425
904.2663
907.6727
916.1202
923.8522
939.7620
964.4064
968.5941
984.8552
987.1887
993.8164
1015.2598
1020.1612
1022.4549
1027.1451
1049.7896
1078.9667
1096.6500
1123.9242
1131.7379
1139.1355
1153.7370
1193.2824
1214.9639
1216.2298
1233.9348
1238.2635
1242.5575
1245.7080
1271.9124
1286.8302
1310.8845
1317.2178
1323.1011
1333.4780
1340.3247
1342.6892
1380.2272
1395.4437
1401.7807
1405.6710
1415.8231
1440.9039
1458.8007
1462.3515
1478.0353
1481.0343
1487.8743
1495.4897
1500.4486
1502.5269
1519.0311
1537.4789
1596.4409
1623.2347
1701.1106
3021.2267
3025.5648
3029.2501
3043.7383
3060.2523
3081.3184
3087.3473
3088.9458
3093.5049
3094.5586
3103.1912
3135.2783
3171.0372
3176.2483
3195.6407
3202.5908
3241.6906
3260.7783
3284.3649
3788.6286
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534505
Eh
Energy
Value
Units
HF
-1359.8453451
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534505
Eh
Energy
Value
Units
HF
-1359.8453451
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90864873
Eh
Energy
Value
Units
HF
-1359.9086487
Eh
Report data
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