GENERAL INFO

Title: /R_PhBpin pOH-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43312
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C8H9BO3
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: -560.908799950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 2.0990 0.8823 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4982 -57.4484 -54.7302 -4.0637 0.2588 -12.3364

JOB |

Energies

Energy Value Units
SCF Done: -560.908799950 Eh
Zero-point correction 0.165955 Eh
Thermal correction to Energy 0.176191 Eh
Thermal correction to Enthalpy 0.177135 Eh
Thermal correction to Gibbs Free Energy 0.129058 Eh
Sum of electronic and zero-point Energies -560.742845 Eh
Sum of electronic and thermal Energies -560.732609 Eh
Sum of electronic and thermal Enthalpies -560.731665 Eh
Sum of electronic and thermal Free Energies -560.779742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 2.0990 0.8823 2.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4982 -57.4485 -54.7302 -4.0637 0.2588 -12.3364

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