GENERAL INFO

Title: /pCF3_Bpin/PhI pCF3Ph-Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43079
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C13H9F3
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: -800.362470843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8972 -3.1557 0.0382 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3892 -126.4636 -83.6838 14.8118 -6.0502 -2.8813

JOB |

Energies

Energy Value Units
SCF Done: -800.362470843 Eh
Zero-point correction 0.186814 Eh
Thermal correction to Energy 0.199291 Eh
Thermal correction to Enthalpy 0.200235 Eh
Thermal correction to Gibbs Free Energy 0.145957 Eh
Sum of electronic and zero-point Energies -800.175657 Eh
Sum of electronic and thermal Energies -800.163180 Eh
Sum of electronic and thermal Enthalpies -800.162236 Eh
Sum of electronic and thermal Free Energies -800.216514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8972 -3.1557 0.0382 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3892 -126.4635 -83.6838 14.8117 -6.0502 -2.8814

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