GENERAL INFO

Title: /R_PhBpin PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43322
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H9BO2
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: -485.686257507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 1.8967 -0.8942 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7795 -47.0921 -59.2591 -0.6622 0.9277 -6.3636

JOB |

Energies

Energy Value Units
SCF Done: -485.686257507 Eh
Zero-point correction 0.161885 Eh
Thermal correction to Energy 0.171019 Eh
Thermal correction to Enthalpy 0.171963 Eh
Thermal correction to Gibbs Free Energy 0.126198 Eh
Sum of electronic and zero-point Energies -485.524373 Eh
Sum of electronic and thermal Energies -485.515239 Eh
Sum of electronic and thermal Enthalpies -485.514294 Eh
Sum of electronic and thermal Free Energies -485.560059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 1.8967 -0.8942 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7795 -47.0922 -59.2591 -0.6622 0.9277 -6.3636

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