GENERAL INFO
Title:
tetraconazole_CONF820_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201212
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:
-2061.67596682
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596682
Eh
Zero-point correction
0.236368
Eh
Thermal correction to Energy
0.257339
Eh
Thermal correction to Enthalpy
0.258284
Eh
Thermal correction to Gibbs Free Energy
0.181825
Eh
Sum of electronic and zero-point Energies
-2061.439599
Eh
Sum of electronic and thermal Energies
-2061.418627
Eh
Sum of electronic and thermal Enthalpies
-2061.417683
Eh
Sum of electronic and thermal Free Energies
-2061.494142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5185
25.0065
28.7395
32.8988
45.1320
62.9507
70.4544
88.1032
111.7942
127.4144
133.3987
164.0221
170.3417
190.5998
217.0998
242.6780
259.7776
294.1188
333.8693
343.0091
376.5505
381.0815
393.8166
412.2361
438.0542
457.6441
503.7458
534.9993
553.8161
555.0717
579.3759
607.3248
639.6554
665.9462
689.1771
695.8490
725.8085
735.8230
745.2534
805.6303
812.9074
842.5654
882.1754
884.5644
908.3168
911.4440
933.8586
956.5729
986.8689
1000.0027
1018.4632
1029.2775
1050.7709
1056.6394
1062.0166
1090.6892
1104.5487
1117.0522
1125.4722
1143.2382
1169.8918
1184.5106
1223.1792
1233.7145
1266.8544
1279.3950
1289.8887
1300.0121
1315.8710
1330.6770
1333.9887
1365.3662
1382.3477
1401.4131
1406.7760
1417.1314
1426.1495
1434.9620
1472.3780
1490.2739
1503.3988
1510.3589
1536.8413
1595.6489
1623.4439
3086.4866
3091.7614
3119.9045
3142.3525
3148.9874
3154.5349
3188.0694
3210.8029
3215.2894
3262.2585
3270.4617
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596682
Eh
Energy
Value
Units
HF
-2061.6759668
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596682
Eh
Energy
Value
Units
HF
-2061.6759668
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76044419
Eh
Energy
Value
Units
HF
-2061.7604442
Eh
Report data
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