GENERAL INFO
Title:
triticonazole_E_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201015
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:
-1359.83879350
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879350
Eh
Zero-point correction
0.344907
Eh
Thermal correction to Energy
0.364741
Eh
Thermal correction to Enthalpy
0.365686
Eh
Thermal correction to Gibbs Free Energy
0.296596
Eh
Sum of electronic and zero-point Energies
-1359.493886
Eh
Sum of electronic and thermal Energies
-1359.474052
Eh
Sum of electronic and thermal Enthalpies
-1359.473108
Eh
Sum of electronic and thermal Free Energies
-1359.542197
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9020
38.3880
56.6168
80.1325
93.9463
99.0265
121.4583
136.2868
167.0244
172.7319
187.8099
232.7497
238.3917
261.5925
272.3141
302.7925
310.0956
319.2679
340.8374
360.5763
375.6784
396.0209
414.2311
426.1872
457.5871
471.6923
491.5355
493.1047
524.0852
567.1806
602.0913
639.1160
643.1995
654.4575
681.7476
687.6742
709.2508
733.2817
749.4158
784.3377
827.0641
838.0835
849.4927
862.0437
881.1703
902.2027
910.7120
914.3527
936.2905
940.4005
962.9828
970.7657
985.5897
990.4501
1005.1839
1013.7137
1020.0934
1025.3198
1028.9609
1064.3005
1091.2921
1093.0923
1129.3165
1137.2098
1139.8350
1146.1351
1192.3146
1205.3340
1215.3715
1231.0288
1236.8412
1246.5953
1251.8670
1269.4842
1293.4807
1301.8039
1314.7950
1326.7486
1331.1802
1340.7264
1368.1240
1381.9227
1392.0092
1399.8424
1408.2697
1417.2603
1426.1206
1459.1795
1470.3618
1476.6206
1479.3068
1489.5003
1494.0307
1501.4270
1503.0760
1514.3065
1538.6917
1598.7694
1623.6780
1709.0759
3022.8336
3029.0043
3038.3253
3046.4283
3069.0528
3083.4795
3088.4294
3090.7255
3092.5135
3096.5274
3101.4997
3103.9389
3159.8883
3178.4611
3196.1022
3200.9734
3218.0024
3262.7472
3268.4959
3654.3633
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879350
Eh
Energy
Value
Units
HF
-1359.8387935
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.83879350
Eh
Energy
Value
Units
HF
-1359.8387935
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90213840
Eh
Energy
Value
Units
HF
-1359.9021384
Eh
Report data
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