GENERAL INFO
Title:
penconazole_CONF26_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202712
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:
-1589.32527125
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32527125
Eh
Zero-point correction
0.263230
Eh
Thermal correction to Energy
0.280446
Eh
Thermal correction to Enthalpy
0.281391
Eh
Thermal correction to Gibbs Free Energy
0.215130
Eh
Sum of electronic and zero-point Energies
-1589.062041
Eh
Sum of electronic and thermal Energies
-1589.044825
Eh
Sum of electronic and thermal Enthalpies
-1589.043881
Eh
Sum of electronic and thermal Free Energies
-1589.110142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.6085
27.5020
53.1537
54.8848
63.6840
69.7654
111.8805
138.9657
171.7143
176.4631
195.2483
208.3320
249.6567
256.8147
287.8705
337.9439
373.3666
384.2342
400.2597
427.6008
462.8634
506.4125
542.9873
585.8694
664.2953
669.1020
693.1018
702.5867
734.2928
752.0026
778.0243
822.7289
833.3267
858.8432
870.4920
882.4937
899.9203
913.9228
968.5249
972.8137
984.0717
993.5068
1029.1844
1040.9990
1063.8085
1081.4371
1117.3421
1126.5580
1137.3986
1163.4321
1169.9284
1199.8080
1220.3561
1229.8380
1259.0674
1288.5149
1296.9866
1306.7184
1323.8981
1334.4142
1342.6335
1365.9103
1377.6631
1384.6702
1395.4105
1404.6448
1417.5546
1433.6353
1471.3829
1493.2573
1497.9722
1498.5651
1501.5861
1503.8255
1511.5779
1538.2202
1591.9676
1624.9909
3009.6639
3017.9228
3025.3441
3039.2424
3042.6910
3076.4631
3083.4608
3087.6646
3088.9696
3138.0843
3175.8083
3205.9268
3213.4868
3243.8209
3247.8151
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32527125
Eh
Energy
Value
Units
HF
-1589.3252712
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32527125
Eh
Energy
Value
Units
HF
-1589.3252712
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38111471
Eh
Energy
Value
Units
HF
-1589.3811147
Eh
Report data
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