GENERAL INFO
Title:
tetraconazole_CONF639_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201234
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:
-2061.67596683
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596683
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
0.181828
Eh
Sum of electronic and zero-point Energies
-2061.439598
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
-2061.494139
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5586
25.0056
28.7475
32.9085
45.1275
62.8774
70.4639
88.0915
111.8262
127.4210
133.3986
164.0170
170.3488
190.6232
217.1017
242.6981
259.8064
294.1136
333.8638
343.0424
376.5641
381.0794
393.8462
412.2409
438.0661
457.6436
503.7491
535.0042
553.8087
555.0688
579.3761
607.3363
639.6648
665.9494
689.1766
695.8480
725.8008
735.8170
745.2538
805.7085
812.9152
842.5642
882.1846
884.5731
908.3298
911.3300
933.8647
956.5834
986.8612
999.9514
1018.4814
1029.2971
1050.7344
1056.6427
1062.0225
1090.6907
1104.5202
1117.0567
1125.4493
1143.2466
1169.9123
1184.5514
1223.1806
1233.7349
1266.8596
1279.3980
1289.8841
1300.0464
1315.9041
1330.7028
1333.9934
1365.3675
1382.3601
1401.4149
1406.7764
1417.1264
1426.1401
1434.9552
1472.3851
1490.2922
1503.4055
1510.4053
1536.8686
1595.6382
1623.4324
3086.4564
3091.7447
3119.8822
3142.3143
3148.9321
3154.5200
3188.0835
3210.7973
3215.2855
3262.2334
3270.4428
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596683
Eh
Energy
Value
Units
HF
-2061.6759668
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67596683
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:
-2061.76044410
Eh
Energy
Value
Units
HF
-2061.7604441
Eh
Report data
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