GENERAL INFO

Title: /generics/BS1 PhBOH_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69019
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6H8BO3
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -484.179959683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7056 -5.9230 -2.9035 7.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3378 -72.1604 -71.1375 2.7230 -0.9613 -6.4259

JOB |

Energies

Energy Value Units
SCF Done: -484.179959683 Eh
Zero-point correction 0.136657 Eh
Thermal correction to Energy 0.146447 Eh
Thermal correction to Enthalpy 0.147391 Eh
Thermal correction to Gibbs Free Energy 0.101878 Eh
Sum of electronic and zero-point Energies -484.043303 Eh
Sum of electronic and thermal Energies -484.033513 Eh
Sum of electronic and thermal Enthalpies -484.032568 Eh
Sum of electronic and thermal Free Energies -484.078082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7056 -5.9231 -2.9035 7.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3378 -72.1605 -71.1376 2.7229 -0.9614 -6.4259

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