GENERAL INFO

Title: /C6F5_Bpin/pF_PhI pFPh-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43154
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H4F6
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: -1058.68085758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 0.0002 0.0000 0.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2193 -101.7983 -88.1199 1.3133 -0.0079 0.5080

JOB |

Energies

Energy Value Units
SCF Done: -1058.68085758 Eh
Zero-point correction 0.132529 Eh
Thermal correction to Energy 0.146820 Eh
Thermal correction to Enthalpy 0.147765 Eh
Thermal correction to Gibbs Free Energy 0.090868 Eh
Sum of electronic and zero-point Energies -1058.548329 Eh
Sum of electronic and thermal Energies -1058.534037 Eh
Sum of electronic and thermal Enthalpies -1058.533093 Eh
Sum of electronic and thermal Free Energies -1058.589989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 0.0002 0.0000 0.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2193 -101.7983 -88.1199 1.3133 -0.0079 0.5080

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