GENERAL INFO

Title: /R_PhI pF-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43194
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H4FI
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: -342.304332655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 0.0000 -0.0001 0.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4979 -51.5519 -62.4012 -0.2063 -0.0006 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -342.304332655 Eh
Zero-point correction 0.081987 Eh
Thermal correction to Energy 0.088698 Eh
Thermal correction to Enthalpy 0.089642 Eh
Thermal correction to Gibbs Free Energy 0.048975 Eh
Sum of electronic and zero-point Energies -342.222346 Eh
Sum of electronic and thermal Energies -342.215635 Eh
Sum of electronic and thermal Enthalpies -342.214691 Eh
Sum of electronic and thermal Free Energies -342.255358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2515 0.0000 -0.0001 0.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4979 -51.5519 -62.4012 -0.2063 -0.0006 -0.0070

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