GENERAL INFO

Title: /pF_Bpin/PhI pFPh-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43049
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H9F
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: -562.556183950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8652 -1.5387 -0.0103 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5481 -88.4665 -68.0300 5.4362 -5.7692 -3.3161

JOB |

Energies

Energy Value Units
SCF Done: -562.556183950 Eh
Zero-point correction 0.173947 Eh
Thermal correction to Energy 0.183616 Eh
Thermal correction to Enthalpy 0.184560 Eh
Thermal correction to Gibbs Free Energy 0.138221 Eh
Sum of electronic and zero-point Energies -562.382237 Eh
Sum of electronic and thermal Energies -562.372568 Eh
Sum of electronic and thermal Enthalpies -562.371624 Eh
Sum of electronic and thermal Free Energies -562.417963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8652 -1.5387 -0.0103 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5481 -88.4666 -68.0300 5.4362 -5.7692 -3.3161

Report data Creative Commons License
This HTML file Creative Commons License