GENERAL INFO
Title:
penconazole_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202724
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:
-1589.32503457
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32503457
Eh
Zero-point correction
0.262936
Eh
Thermal correction to Energy
0.280217
Eh
Thermal correction to Enthalpy
0.281162
Eh
Thermal correction to Gibbs Free Energy
0.214092
Eh
Sum of electronic and zero-point Energies
-1589.062099
Eh
Sum of electronic and thermal Energies
-1589.044817
Eh
Sum of electronic and thermal Enthalpies
-1589.043873
Eh
Sum of electronic and thermal Free Energies
-1589.110942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.1489
25.7319
34.4167
46.7686
65.2837
80.0796
98.9499
145.8499
163.6499
169.4966
191.4173
209.4187
252.1311
271.2598
294.2885
337.4780
373.7358
393.0630
399.1794
413.2718
454.7834
529.9273
546.0999
595.6599
643.3045
659.1717
691.5932
697.0972
734.8525
758.4546
766.9704
820.0178
833.3846
849.8445
883.0488
888.0244
896.8333
912.5128
969.3910
971.2241
978.4310
1016.8382
1032.8907
1048.9195
1055.5159
1070.3717
1118.0305
1126.4091
1136.9381
1161.8384
1167.4206
1193.1384
1221.6885
1224.7275
1254.3748
1294.8851
1299.3464
1305.5927
1308.9418
1333.8201
1344.7824
1359.4952
1383.6748
1389.6736
1400.3457
1409.6139
1418.3644
1421.2737
1454.3534
1490.5886
1496.6445
1500.4824
1502.0170
1506.1463
1510.6401
1538.7861
1596.4184
1628.4517
3001.5502
3016.3681
3018.7554
3029.0511
3051.7760
3053.3974
3074.8689
3081.2944
3087.9890
3121.5505
3176.5318
3206.2829
3215.7338
3245.2290
3249.3289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32503457
Eh
Energy
Value
Units
HF
-1589.3250346
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32503457
Eh
Energy
Value
Units
HF
-1589.3250346
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38091947
Eh
Energy
Value
Units
HF
-1589.3809195
Eh
Report data
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