GENERAL INFO

Title: /C6F5_Bpin/PhI Ph-C6F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43141
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C12H5F5
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: -959.448434980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 -2.1324 0.0006 2.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7348 -108.7552 -98.5697 7.6003 -0.8992 -0.5211

JOB |

Energies

Energy Value Units
SCF Done: -959.448434980 Eh
Zero-point correction 0.140924 Eh
Thermal correction to Energy 0.154338 Eh
Thermal correction to Enthalpy 0.155282 Eh
Thermal correction to Gibbs Free Energy 0.100606 Eh
Sum of electronic and zero-point Energies -959.307511 Eh
Sum of electronic and thermal Energies -959.294097 Eh
Sum of electronic and thermal Enthalpies -959.293153 Eh
Sum of electronic and thermal Free Energies -959.347829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 -2.1324 0.0006 2.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7348 -108.7552 -98.5697 7.6002 -0.8992 -0.5212

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