GENERAL INFO
Title:
azaconazole_CONF8_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205532
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299302
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299302
Eh
Zero-point correction
0.222052
Eh
Thermal correction to Energy
0.238348
Eh
Thermal correction to Enthalpy
0.239292
Eh
Thermal correction to Gibbs Free Energy
0.175101
Eh
Sum of electronic and zero-point Energies
-1699.030941
Eh
Sum of electronic and thermal Energies
-1699.014645
Eh
Sum of electronic and thermal Enthalpies
-1699.013701
Eh
Sum of electronic and thermal Free Energies
-1699.077892
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9276
28.6032
38.4606
61.8435
75.5662
86.4030
132.3013
166.3162
167.7895
173.9858
204.9903
266.7007
286.2645
317.4917
336.6356
363.7792
398.3098
404.3167
463.2106
506.7283
525.1443
566.9016
627.2736
666.1652
685.1652
693.4165
717.8448
738.8634
754.0471
785.5162
816.8804
841.6339
861.5013
863.7862
876.4854
884.7729
900.7494
951.1340
973.1599
988.1917
1007.3623
1023.4849
1038.1988
1049.1559
1054.6394
1090.9343
1121.5075
1153.9063
1161.7753
1165.5332
1178.9921
1203.1249
1227.6175
1230.7090
1242.2892
1251.6295
1287.3630
1306.2324
1307.6830
1350.2154
1369.7907
1372.3761
1378.2511
1391.4430
1408.7039
1464.5747
1473.4838
1494.4486
1515.0283
1530.1745
1541.3542
1591.4583
1622.2751
3022.4267
3037.4870
3085.9180
3099.8199
3117.7498
3160.0644
3199.2745
3212.7143
3214.4131
3243.7918
3247.9427
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299302
Eh
Energy
Value
Units
HF
-1699.252993
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299302
Eh
Energy
Value
Units
HF
-1699.252993
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.31905475
Eh
Energy
Value
Units
HF
-1699.3190548
Eh
Report data
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