GENERAL INFO
Title:
prochloraz_CONF869_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/214012
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:
-2276.90209380
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90209380
Eh
Zero-point correction
0.296460
Eh
Thermal correction to Energy
0.318781
Eh
Thermal correction to Enthalpy
0.319725
Eh
Thermal correction to Gibbs Free Energy
0.241079
Eh
Sum of electronic and zero-point Energies
-2276.605634
Eh
Sum of electronic and thermal Energies
-2276.583313
Eh
Sum of electronic and thermal Enthalpies
-2276.582369
Eh
Sum of electronic and thermal Free Energies
-2276.661015
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9484
25.9824
35.8075
49.2275
53.6016
58.9630
72.6533
85.2781
115.4749
135.3835
144.7124
172.8187
185.3606
190.3332
192.6096
204.5482
222.4764
236.7567
266.4706
280.5392
298.1756
306.3805
366.8828
370.9909
373.9189
412.7158
435.3752
455.5490
476.8207
507.0454
520.8859
559.8513
581.7761
593.3931
645.5820
660.5395
670.1033
721.7587
756.2491
768.7275
773.7247
792.0454
798.1896
821.4999
843.4544
859.6405
866.9950
874.2551
883.0816
885.5268
917.7812
920.8464
945.2753
992.9202
1031.7772
1046.6539
1060.4323
1084.9079
1090.0606
1095.9458
1108.2470
1121.2236
1139.8939
1148.5432
1195.4942
1229.1567
1234.0809
1256.6202
1275.7835
1288.2619
1288.7788
1297.7519
1302.7005
1323.4683
1334.6683
1369.2585
1374.8432
1381.0425
1403.0466
1409.4263
1415.7387
1438.0197
1454.2884
1469.9093
1478.7665
1482.2464
1491.2705
1498.2658
1499.6129
1512.7570
1519.1125
1546.6735
1584.0983
1604.3297
1651.9362
3022.5924
3034.3402
3066.2371
3072.1118
3078.1085
3081.4071
3088.5506
3090.3638
3121.1269
3138.6607
3154.9955
3220.3029
3222.9904
3251.5434
3269.6021
3282.7797
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90209380
Eh
Energy
Value
Units
HF
-2276.9020938
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.90209380
Eh
Energy
Value
Units
HF
-2276.9020938
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2276.97955723
Eh
Energy
Value
Units
HF
-2276.9795572
Eh
Report data
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