GENERAL INFO
Title:
penconazole_CONF20_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202715
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:
-1589.32421418
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32421418
Eh
Zero-point correction
0.263375
Eh
Thermal correction to Energy
0.280397
Eh
Thermal correction to Enthalpy
0.281342
Eh
Thermal correction to Gibbs Free Energy
0.215909
Eh
Sum of electronic and zero-point Energies
-1589.060840
Eh
Sum of electronic and thermal Energies
-1589.043817
Eh
Sum of electronic and thermal Enthalpies
-1589.042873
Eh
Sum of electronic and thermal Free Energies
-1589.108305
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4866
37.3872
42.5091
62.2809
78.4722
84.8153
111.3782
142.3697
170.3857
183.0998
204.1040
219.3962
254.5664
269.0977
289.1681
329.3987
392.8390
400.1082
403.3239
444.7744
468.5746
499.1056
566.3288
596.2364
657.8996
664.3628
692.7872
704.4513
729.4745
756.6065
780.1642
819.8392
834.7684
853.7759
873.3384
881.8518
897.9657
925.2069
939.2797
969.1539
970.8243
980.9809
1030.5510
1043.7046
1062.1174
1081.6040
1116.9976
1126.1883
1129.3270
1161.5305
1173.4058
1195.5525
1224.2376
1237.5829
1261.0593
1278.7761
1297.8048
1305.4421
1321.8436
1326.4435
1346.2002
1353.4264
1380.6279
1385.0270
1399.2496
1410.0850
1418.7281
1422.8043
1460.0111
1494.6255
1495.7863
1501.3298
1502.3253
1504.4605
1513.9304
1537.5921
1595.3388
1627.5086
3008.9961
3018.6380
3024.2935
3031.3162
3041.4521
3063.1332
3079.3012
3083.2747
3089.9425
3134.3891
3192.1855
3208.1151
3215.0079
3242.3778
3248.5032
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32421418
Eh
Energy
Value
Units
HF
-1589.3242142
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32421418
Eh
Energy
Value
Units
HF
-1589.3242142
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38018343
Eh
Energy
Value
Units
HF
-1589.3801834
Eh
Report data
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