GENERAL INFO
Title:
azaconazole_CONF12_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205542
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:
-1699.25450221
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25450221
Eh
Zero-point correction
0.222293
Eh
Thermal correction to Energy
0.238382
Eh
Thermal correction to Enthalpy
0.239327
Eh
Thermal correction to Gibbs Free Energy
0.176340
Eh
Sum of electronic and zero-point Energies
-1699.032210
Eh
Sum of electronic and thermal Energies
-1699.016120
Eh
Sum of electronic and thermal Enthalpies
-1699.015176
Eh
Sum of electronic and thermal Free Energies
-1699.078162
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1077
35.9475
50.3284
72.1409
95.3805
111.4163
154.0704
158.1346
171.7317
201.8537
207.6253
254.8629
281.9487
318.4211
340.4259
373.8544
397.3151
403.8247
462.4494
498.3517
523.0559
576.5396
636.9488
657.3925
677.0287
681.2932
693.1331
722.1566
752.3012
800.8931
810.4105
846.0101
859.6465
879.1577
887.8941
897.8087
912.9936
956.2484
970.8191
976.9508
989.2974
1019.4262
1044.7946
1052.9993
1057.3197
1080.0037
1121.3181
1141.9776
1158.5484
1164.9062
1178.6111
1204.8698
1226.5721
1233.9830
1239.2504
1257.8224
1287.4918
1305.2141
1307.3787
1350.6138
1370.3716
1382.0565
1389.7761
1399.6259
1408.0791
1457.3392
1472.3992
1495.3404
1509.7714
1523.8536
1540.0056
1591.2883
1622.7728
3012.5188
3037.2252
3097.4985
3110.4389
3121.4206
3154.3410
3197.3371
3210.7534
3214.2691
3245.4917
3255.8854
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25450221
Eh
Energy
Value
Units
HF
-1699.2545022
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25450221
Eh
Energy
Value
Units
HF
-1699.2545022
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.32043805
Eh
Energy
Value
Units
HF
-1699.320438
Eh
Report data
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