GENERAL INFO
Title:
triticonazole_Z_CONF4_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200953
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:
-1359.84534498
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534498
Eh
Zero-point correction
0.345180
Eh
Thermal correction to Energy
0.365094
Eh
Thermal correction to Enthalpy
0.366038
Eh
Thermal correction to Gibbs Free Energy
0.295669
Eh
Sum of electronic and zero-point Energies
-1359.500165
Eh
Sum of electronic and thermal Energies
-1359.480251
Eh
Sum of electronic and thermal Enthalpies
-1359.479307
Eh
Sum of electronic and thermal Free Energies
-1359.549676
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0594
31.9746
50.8056
71.7636
86.1527
93.1444
104.2306
140.5930
168.8467
193.0109
201.4387
230.0190
243.9584
248.6440
268.7630
302.6231
320.5838
330.2703
344.1830
359.4704
379.7379
400.1087
409.0188
420.5473
425.5816
432.6931
477.7242
524.9953
537.4345
568.3136
605.9526
623.9457
646.9547
662.4602
684.8196
690.0739
727.8347
730.0247
767.3517
797.6217
830.2494
831.2575
837.2795
881.6802
887.9580
904.2744
907.6588
916.3640
923.8534
939.7809
964.4211
968.5096
984.8452
987.1463
993.8770
1015.2900
1020.1645
1022.4488
1027.1551
1049.8228
1078.9957
1096.6556
1123.9971
1131.7400
1139.1322
1153.7108
1193.2685
1214.9611
1216.1935
1233.9183
1238.2909
1242.5632
1245.7058
1271.9076
1286.8322
1310.8595
1317.2051
1323.1667
1333.4510
1340.2760
1342.7287
1380.2406
1395.4005
1401.7945
1405.6537
1415.8400
1440.8694
1458.7268
1462.3266
1478.0219
1481.0279
1487.8434
1495.5000
1500.4626
1502.5236
1518.9975
1537.4054
1596.4077
1623.2487
1701.1944
3021.2040
3025.5356
3029.2018
3043.7341
3060.2381
3081.3054
3087.3313
3088.9111
3093.4651
3094.5440
3103.2017
3135.2827
3171.0673
3176.2211
3195.5414
3202.5456
3241.4934
3260.8340
3284.4677
3788.6541
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534498
Eh
Energy
Value
Units
HF
-1359.845345
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84534498
Eh
Energy
Value
Units
HF
-1359.845345
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90864847
Eh
Energy
Value
Units
HF
-1359.9086485
Eh
Report data
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