GENERAL INFO
Title:
prochloraz_CONF796_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214014
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H16Cl3N3O2
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:
-2276.90442175
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90442175
Eh
Zero-point correction
0.296176
Eh
Thermal correction to Energy
0.318499
Eh
Thermal correction to Enthalpy
0.319443
Eh
Thermal correction to Gibbs Free Energy
0.241209
Eh
Sum of electronic and zero-point Energies
-2276.608246
Eh
Sum of electronic and thermal Energies
-2276.585923
Eh
Sum of electronic and thermal Enthalpies
-2276.584979
Eh
Sum of electronic and thermal Free Energies
-2276.663212
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7091
24.5464
34.0162
49.1824
56.4018
62.3281
69.2401
79.0048
98.4130
127.5485
131.9336
175.1940
177.8045
191.2297
198.5418
204.2294
219.0145
243.9956
277.7410
286.9635
299.6889
340.6727
364.2933
372.1124
382.5847
414.3186
433.9034
435.9087
478.4997
521.9700
524.1226
567.8779
582.1911
587.8591
640.6614
660.6921
672.3246
705.0399
763.7550
766.9997
767.9800
791.3727
794.9203
829.8793
843.9136
861.9519
865.9239
874.0663
884.5734
884.8982
908.6803
921.6698
922.8007
997.1605
1019.3732
1039.6730
1050.5968
1089.3873
1093.8119
1100.3003
1104.9388
1121.7759
1139.8569
1145.6729
1191.2611
1227.0958
1232.0499
1258.9715
1269.9120
1287.1038
1288.6555
1290.5495
1302.5836
1320.9682
1327.5899
1371.1128
1379.2821
1389.3313
1401.3304
1409.3021
1411.6553
1422.3167
1456.4244
1469.4631
1470.3855
1479.0341
1485.7257
1496.2214
1499.0127
1507.4477
1516.2807
1546.0966
1583.4566
1604.7155
1655.1668
3022.1980
3029.7863
3048.0322
3058.7568
3082.1426
3087.9572
3088.2745
3089.1878
3098.6341
3150.7722
3151.5652
3218.6758
3219.1446
3252.5023
3269.5507
3293.8924
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90442175
Eh
Energy
Value
Units
HF
-2276.9044217
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90442175
Eh
Energy
Value
Units
HF
-2276.9044217
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.98161104
Eh
Energy
Value
Units
HF
-2276.981611
Eh
Report data
This HTML file