GENERAL INFO
Title:
azaconazole_CONF17_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205510
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
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:
-1699.27630578
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630578
Eh
Zero-point correction
0.222080
Eh
Thermal correction to Energy
0.238287
Eh
Thermal correction to Enthalpy
0.239231
Eh
Thermal correction to Gibbs Free Energy
0.175875
Eh
Sum of electronic and zero-point Energies
-1699.054226
Eh
Sum of electronic and thermal Energies
-1699.038019
Eh
Sum of electronic and thermal Enthalpies
-1699.037075
Eh
Sum of electronic and thermal Free Energies
-1699.100430
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0335
38.5655
51.2479
62.0569
84.9114
96.1613
153.1642
154.0276
170.1828
191.0783
203.2729
262.3510
296.9243
302.4134
332.5768
379.0913
397.9679
402.5350
460.6117
504.7237
518.9096
575.9007
639.8379
664.3932
670.6622
678.3599
688.6515
714.3436
743.6883
790.4698
813.6802
841.3615
868.2205
883.3597
888.8183
901.3639
903.7527
909.1351
956.9579
975.8855
985.3689
1020.0945
1023.2803
1032.2154
1063.0200
1071.9955
1117.1770
1124.2501
1147.0839
1164.0192
1194.9461
1207.1287
1225.3423
1232.0553
1239.2756
1254.4160
1284.6418
1288.0473
1307.4856
1332.4879
1368.5579
1382.5733
1392.8380
1401.5802
1407.2621
1458.1362
1483.8196
1491.4178
1499.6118
1506.8213
1536.8155
1591.1032
1617.9640
3042.6180
3051.4358
3109.7216
3118.0267
3142.8981
3179.3454
3207.0085
3217.2050
3221.7993
3262.1884
3279.0718
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630578
Eh
Energy
Value
Units
HF
-1699.2763058
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.27630578
Eh
Energy
Value
Units
HF
-1699.2763058
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34012012
Eh
Energy
Value
Units
HF
-1699.3401201
Eh
Report data
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