GENERAL INFO

Title: /R_PhBpin C6F5-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43338
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H4BF5O2
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: -981.814226552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 3.9749 -1.8720 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1779 -80.2258 -92.2827 -6.8567 -2.0834 -4.4067

JOB |

Energies

Energy Value Units
SCF Done: -981.814226552 Eh
Zero-point correction 0.120608 Eh
Thermal correction to Energy 0.134279 Eh
Thermal correction to Enthalpy 0.135223 Eh
Thermal correction to Gibbs Free Energy 0.078743 Eh
Sum of electronic and zero-point Energies -981.693618 Eh
Sum of electronic and thermal Energies -981.679947 Eh
Sum of electronic and thermal Enthalpies -981.679003 Eh
Sum of electronic and thermal Free Energies -981.735484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 3.9749 -1.8720 4.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1779 -80.2258 -92.2827 -6.8567 -2.0834 -4.4067

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