GENERAL INFO
Title:
difenoconazole_RS_CONF85_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/204718
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
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:
-2044.96779032
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96779032
Eh
Zero-point correction
0.334395
Eh
Thermal correction to Energy
0.357528
Eh
Thermal correction to Enthalpy
0.358473
Eh
Thermal correction to Gibbs Free Energy
0.278329
Eh
Sum of electronic and zero-point Energies
-2044.633395
Eh
Sum of electronic and thermal Energies
-2044.610262
Eh
Sum of electronic and thermal Enthalpies
-2044.609318
Eh
Sum of electronic and thermal Free Energies
-2044.689461
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2813
22.6859
32.5239
36.0292
46.3773
71.7482
83.8824
97.8901
101.7411
118.5805
122.7743
151.5120
178.3426
186.6367
197.3493
244.6911
268.3981
280.1564
290.1712
309.3787
327.9035
351.4304
360.7509
384.4092
403.8088
406.6842
426.5492
430.7102
438.0442
453.6177
469.1687
516.9859
535.1092
595.4659
622.1996
639.6559
643.5627
660.5058
674.6938
689.4010
703.3299
718.4340
735.4169
736.2054
750.8289
806.9237
825.6300
827.7609
836.7982
846.9939
865.8176
878.4566
882.0994
895.2005
909.8024
909.9756
911.8329
939.6327
957.5191
965.3262
981.4060
983.0506
988.3674
1010.1602
1025.6899
1027.6226
1062.7526
1065.4530
1074.7642
1086.1607
1113.7889
1121.8521
1125.9800
1161.0446
1163.8904
1181.6117
1189.0913
1204.8737
1209.8423
1231.7941
1242.3458
1260.1478
1265.7400
1286.4075
1294.3444
1311.8941
1312.7623
1320.8898
1326.0570
1342.0398
1374.2035
1383.5458
1391.6189
1406.3098
1408.8541
1419.7778
1426.4650
1462.3011
1475.2583
1480.5554
1488.3870
1503.0015
1507.1549
1511.6365
1538.2253
1601.1828
1618.0501
1623.9457
1636.2092
3034.2635
3044.1361
3076.6463
3102.2172
3113.9559
3115.2442
3136.2605
3170.4967
3194.9952
3197.5993
3198.4470
3208.8433
3211.1172
3212.9691
3215.0446
3260.8791
3273.9749
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96779032
Eh
Energy
Value
Units
HF
-2044.9677903
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.96779032
Eh
Energy
Value
Units
HF
-2044.9677903
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.05595837
Eh
Energy
Value
Units
HF
-2045.0559584
Eh
Report data
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