GENERAL INFO
Title:
tetraconazole_CONF467_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201271
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:
-2061.67500501
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67500500
Eh
Zero-point correction
0.236289
Eh
Thermal correction to Energy
0.257328
Eh
Thermal correction to Enthalpy
0.258272
Eh
Thermal correction to Gibbs Free Energy
0.181425
Eh
Sum of electronic and zero-point Energies
-2061.438716
Eh
Sum of electronic and thermal Energies
-2061.417677
Eh
Sum of electronic and thermal Enthalpies
-2061.416733
Eh
Sum of electronic and thermal Free Energies
-2061.493580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3231
20.0747
23.4935
31.3176
45.9368
60.9079
69.0687
85.9098
104.5955
125.5527
138.2941
154.2809
172.1442
202.4161
208.9040
237.5473
246.7316
293.4517
334.3094
344.2195
375.3040
385.2346
393.1138
412.0598
431.9860
449.9041
503.9353
528.8087
545.1594
565.5214
577.1222
598.1961
640.5032
662.3808
688.8884
697.0569
734.3222
744.2019
760.4913
812.2388
818.9778
837.0511
887.2616
887.5298
908.1466
910.0990
933.6968
954.7998
980.1573
1003.3644
1023.4878
1031.8409
1050.8283
1054.6450
1063.5604
1089.1683
1110.1053
1119.4176
1124.8393
1161.3222
1176.6033
1191.7837
1225.0847
1234.2290
1261.2917
1274.3728
1280.0279
1300.2018
1306.7374
1324.0880
1341.2755
1366.7112
1383.0681
1398.8451
1410.5918
1416.8721
1426.9920
1447.1244
1472.6757
1487.6631
1504.4467
1515.5400
1537.7442
1596.5847
1624.1261
3081.9671
3085.5376
3091.8395
3138.9978
3145.0798
3151.0182
3190.1161
3209.4020
3218.7889
3261.0863
3267.1457
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67500501
Eh
Energy
Value
Units
HF
-2061.675005
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67500500
Eh
Energy
Value
Units
HF
-2061.675005
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75950936
Eh
Energy
Value
Units
HF
-2061.7595094
Eh
Report data
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