GENERAL INFO
Title:
tetraconazole_CONF98_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201201
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.67596025
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596025
Eh
Zero-point correction
0.236206
Eh
Thermal correction to Energy
0.257262
Eh
Thermal correction to Enthalpy
0.258206
Eh
Thermal correction to Gibbs Free Energy
0.179642
Eh
Sum of electronic and zero-point Energies
-2061.439755
Eh
Sum of electronic and thermal Energies
-2061.418698
Eh
Sum of electronic and thermal Enthalpies
-2061.417754
Eh
Sum of electronic and thermal Free Energies
-2061.496318
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.9038
19.7026
23.7863
26.0508
38.9266
54.7951
67.6841
91.9650
97.1820
123.6916
144.6213
166.8523
173.7231
194.9927
204.7595
241.5637
254.7014
291.3078
330.4447
356.6098
372.3644
391.1961
398.7722
404.1320
434.6040
460.3557
508.4984
529.5930
555.7535
572.3126
582.3602
607.1702
633.3932
659.8729
685.3640
692.7210
722.4462
751.8099
775.2206
812.1865
823.6804
841.1470
878.5095
886.8950
909.9602
912.0668
924.9437
957.7334
974.5837
988.3125
1004.1399
1020.8604
1038.8621
1050.6866
1056.8258
1088.4763
1111.0260
1117.8625
1128.7094
1157.0652
1175.3458
1199.6007
1233.8271
1242.3094
1258.8130
1270.5514
1284.3037
1292.1806
1299.3814
1321.4249
1334.1542
1365.3063
1376.2935
1395.6509
1404.6065
1412.5167
1425.9345
1449.1323
1474.0185
1484.7010
1501.3540
1520.2118
1537.9495
1595.9124
1623.1719
3078.1425
3090.1110
3094.1997
3147.5102
3149.7584
3152.8943
3202.4132
3213.2004
3215.3891
3259.8661
3270.3706
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596025
Eh
Energy
Value
Units
HF
-2061.6759603
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596025
Eh
Energy
Value
Units
HF
-2061.6759603
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76027103
Eh
Energy
Value
Units
HF
-2061.760271
Eh
Report data
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