GENERAL INFO
Title:
azaconazole_CONF11_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205543
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:
-1699.25299300
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299300
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
0.175102
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
-1699.077891
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8776
28.6008
38.5973
61.8042
75.5522
86.4077
132.3013
166.3114
167.7899
173.9890
204.9938
266.6860
286.2695
317.4757
336.6249
363.7768
398.3038
404.3123
463.2193
506.7248
525.1433
566.8992
627.2692
666.1558
685.1620
693.4123
717.8763
738.8649
754.0567
785.5239
816.8735
841.6277
861.5084
863.7599
876.4884
884.7520
900.7580
951.1537
973.1689
988.1867
1007.3605
1023.4939
1038.1691
1049.1180
1054.6367
1090.9217
1121.4919
1153.9045
1161.7912
1165.5303
1178.9821
1203.1277
1227.6249
1230.7137
1242.2837
1251.6210
1287.3513
1306.2407
1307.6754
1350.2328
1369.7891
1372.3702
1378.2550
1391.4580
1408.6893
1464.6023
1473.4940
1494.4434
1515.0283
1530.1743
1541.3782
1591.4517
1622.2551
3022.4487
3037.5026
3085.9484
3099.8136
3117.7537
3160.0585
3199.2835
3212.7275
3214.4475
3243.7723
3247.9306
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299300
Eh
Energy
Value
Units
HF
-1699.252993
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.25299300
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:
-1699.31905450
Eh
Energy
Value
Units
HF
-1699.3190545
Eh
Report data
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