GENERAL INFO
Title:
penconazole_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202671
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35060136
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35060136
Eh
Zero-point correction
0.263026
Eh
Thermal correction to Energy
0.280086
Eh
Thermal correction to Enthalpy
0.281031
Eh
Thermal correction to Gibbs Free Energy
0.215648
Eh
Sum of electronic and zero-point Energies
-1589.087576
Eh
Sum of electronic and thermal Energies
-1589.070515
Eh
Sum of electronic and thermal Enthalpies
-1589.069571
Eh
Sum of electronic and thermal Free Energies
-1589.134954
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5745
40.1929
44.5726
61.3880
69.6349
79.6325
112.6079
144.8621
169.3351
181.9226
200.3410
218.6504
255.4222
266.8265
284.7609
330.1773
390.6290
401.3972
402.9626
446.0114
465.2098
498.7621
564.4150
592.8111
651.4982
662.2606
689.6555
702.2924
728.9480
753.6937
779.5377
818.0775
840.1534
869.7198
879.3795
882.6856
901.8595
923.1501
935.6834
947.6646
979.6683
981.0579
1025.2295
1047.0774
1055.6785
1087.0859
1114.0958
1122.3384
1123.7957
1144.9193
1171.9990
1193.2969
1227.0636
1234.0727
1260.0319
1274.3114
1287.0878
1299.0235
1318.9875
1323.5847
1334.5744
1357.6292
1375.2502
1386.0388
1403.5112
1406.9415
1408.4532
1420.2890
1470.8453
1476.7545
1486.2955
1487.2177
1488.8419
1499.3588
1500.2592
1531.4218
1592.4352
1621.2215
3009.2544
3012.1579
3023.9449
3043.8661
3052.1529
3070.7039
3077.3886
3080.1315
3091.6217
3141.4623
3196.9741
3209.0315
3210.3382
3245.9217
3257.8605
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35060136
Eh
Energy
Value
Units
HF
-1589.3506014
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35060136
Eh
Energy
Value
Units
HF
-1589.3506014
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40546583
Eh
Energy
Value
Units
HF
-1589.4054658
Eh
Report data
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