GENERAL INFO

Title: /R_PhBpin mCl-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43336
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H8BClO2
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: -945.282502205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 2.3805 -3.5279 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9017 -58.1768 -84.8255 0.4102 2.4438 0.1562

JOB |

Energies

Energy Value Units
SCF Done: -945.282502205 Eh
Zero-point correction 0.152206 Eh
Thermal correction to Energy 0.162577 Eh
Thermal correction to Enthalpy 0.163521 Eh
Thermal correction to Gibbs Free Energy 0.114156 Eh
Sum of electronic and zero-point Energies -945.130297 Eh
Sum of electronic and thermal Energies -945.119926 Eh
Sum of electronic and thermal Enthalpies -945.118981 Eh
Sum of electronic and thermal Free Energies -945.168346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 2.3805 -3.5279 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9017 -58.1768 -84.8255 0.4102 2.4438 0.1561

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