GENERAL INFO

Title: /C6F5_Bpin/pCF3_PhI pCF3Ph-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43162
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H4F8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1296.48614875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1245 0.1033 0.0516 1.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1203 -117.0254 -104.0094 -1.2530 0.4055 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -1296.48614875 Eh
Zero-point correction 0.145346 Eh
Thermal correction to Energy 0.162477 Eh
Thermal correction to Enthalpy 0.163422 Eh
Thermal correction to Gibbs Free Energy 0.098254 Eh
Sum of electronic and zero-point Energies -1296.340802 Eh
Sum of electronic and thermal Energies -1296.323671 Eh
Sum of electronic and thermal Enthalpies -1296.322727 Eh
Sum of electronic and thermal Free Energies -1296.387895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1245 0.1033 0.0517 1.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1202 -117.0254 -104.0094 -1.2530 0.4056 -0.0253

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