GENERAL INFO

Title: /R_PhBpin pCl-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43320
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: -945.282638842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 4.3019 -2.0317 4.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8685 -73.6698 -73.8421 -5.0101 3.5993 2.2848

JOB |

Energies

Energy Value Units
SCF Done: -945.282638842 Eh
Zero-point correction 0.152208 Eh
Thermal correction to Energy 0.162578 Eh
Thermal correction to Enthalpy 0.163522 Eh
Thermal correction to Gibbs Free Energy 0.114273 Eh
Sum of electronic and zero-point Energies -945.130431 Eh
Sum of electronic and thermal Energies -945.120061 Eh
Sum of electronic and thermal Enthalpies -945.119117 Eh
Sum of electronic and thermal Free Energies -945.168366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 4.3019 -2.0317 4.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8685 -73.6697 -73.8421 -5.0101 3.5993 2.2848

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