GENERAL INFO

Title: Fluorobenzene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 6 H 5 F 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -331.465126634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -1.9397 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8351 -43.3265 -43.8198 -0.0075 -2.3428 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -331.465126634 Eh
Zero-point correction 0.092837 Eh
Thermal correction to Energy 0.097943 Eh
Thermal correction to Enthalpy 0.098887 Eh
Thermal correction to Gibbs Free Energy 0.064039 Eh
Sum of electronic and zero-point Energies -331.372289 Eh
Sum of electronic and thermal Energies -331.367183 Eh
Sum of electronic and thermal Enthalpies -331.366239 Eh
Sum of electronic and thermal Free Energies -331.401088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 -1.9198 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7634 -43.1291 -43.8529 -0.0074 -2.3188 0.0010

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