GENERAL INFO
Title:
tetraconazole_CONF102_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201380
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:
-2061.67498030
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498030
Eh
Zero-point correction
0.236202
Eh
Thermal correction to Energy
0.257167
Eh
Thermal correction to Enthalpy
0.258112
Eh
Thermal correction to Gibbs Free Energy
0.181222
Eh
Sum of electronic and zero-point Energies
-2061.438778
Eh
Sum of electronic and thermal Energies
-2061.417813
Eh
Sum of electronic and thermal Enthalpies
-2061.416869
Eh
Sum of electronic and thermal Free Energies
-2061.493758
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9387
15.8900
27.7723
28.0896
49.0449
54.6403
70.3557
92.0831
99.6912
124.0044
151.8096
166.2075
173.7544
193.7652
219.0487
244.1428
249.1661
302.0144
330.1760
358.6575
372.6147
384.7193
400.8517
410.1491
433.9509
462.8497
505.9995
547.1968
551.3637
564.1666
581.0166
615.7579
633.6113
659.5039
684.4490
690.6477
715.9866
731.7934
771.2516
803.5243
816.0242
839.9219
879.3484
889.4843
907.9469
911.6556
915.6741
956.6221
971.6200
988.6457
999.7592
1018.8006
1035.8212
1050.3949
1056.3378
1090.6239
1104.0516
1117.3967
1127.5798
1144.0670
1172.6299
1194.3467
1232.5974
1241.6997
1265.2492
1268.3388
1288.0260
1297.3191
1305.5620
1326.2860
1337.6749
1367.0980
1376.4103
1395.5298
1404.5162
1411.9824
1422.0345
1433.9443
1476.8297
1487.8930
1501.9242
1507.7272
1536.7399
1595.0426
1623.6893
3090.9533
3098.9333
3100.0703
3145.4710
3146.6940
3167.3426
3193.1607
3212.2294
3215.3914
3260.6848
3270.2637
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498030
Eh
Energy
Value
Units
HF
-2061.6749803
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67498030
Eh
Energy
Value
Units
HF
-2061.6749803
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75916638
Eh
Energy
Value
Units
HF
-2061.7591664
Eh
Report data
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