GENERAL INFO
Title:
penconazole_CONF61_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202700
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.32377729
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32377729
Eh
Zero-point correction
0.263439
Eh
Thermal correction to Energy
0.280538
Eh
Thermal correction to Enthalpy
0.281482
Eh
Thermal correction to Gibbs Free Energy
0.215796
Eh
Sum of electronic and zero-point Energies
-1589.060338
Eh
Sum of electronic and thermal Energies
-1589.043239
Eh
Sum of electronic and thermal Enthalpies
-1589.042295
Eh
Sum of electronic and thermal Free Energies
-1589.107981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9723
40.5484
43.0348
48.8603
67.8300
76.7379
110.3296
145.9217
170.4235
176.2468
193.3453
232.5507
240.4001
258.8523
292.0255
347.4291
378.9465
383.4775
402.7908
446.2604
463.9445
492.5367
565.2728
611.7277
657.3006
669.0723
693.2851
705.6994
740.4421
761.2989
792.9665
815.2672
830.4347
849.6264
868.4255
886.7948
901.2898
913.3860
922.0611
963.2449
974.5146
1003.6028
1032.9736
1037.4716
1062.3463
1082.2279
1118.0512
1123.9999
1151.0532
1163.5202
1170.8029
1200.3851
1224.0378
1230.8222
1273.1001
1287.8188
1297.3745
1307.7952
1316.4271
1340.0297
1351.1021
1361.2852
1363.8783
1378.8059
1408.5402
1411.2406
1419.3377
1425.0209
1471.6559
1495.8661
1498.5086
1500.0684
1502.2070
1505.3233
1512.8333
1538.6992
1592.9776
1625.0423
3008.0299
3018.7326
3028.4869
3042.1597
3064.5691
3069.2069
3070.3483
3084.8319
3087.4994
3115.5052
3186.0322
3205.8381
3214.0282
3242.7383
3248.7477
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32377729
Eh
Energy
Value
Units
HF
-1589.3237773
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32377729
Eh
Energy
Value
Units
HF
-1589.3237773
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.37983565
Eh
Energy
Value
Units
HF
-1589.3798356
Eh
Report data
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