GENERAL INFO

Title: /base-reactants/base-reactants-boh4 base-reactants-boh4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/222
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H4BO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -327.738640023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6893 -0.6915 0.3685 8.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6226 -33.6249 -34.3635 1.6930 0.5225 -0.2956

JOB |

Energies

Energy Value Units
SCF Done: -327.738640023 Eh
Zero-point correction 0.059314 Eh
Thermal correction to Energy 0.065744 Eh
Thermal correction to Enthalpy 0.066689 Eh
Thermal correction to Gibbs Free Energy 0.030501 Eh
Sum of electronic and zero-point Energies -327.679326 Eh
Sum of electronic and thermal Energies -327.672896 Eh
Sum of electronic and thermal Enthalpies -327.671952 Eh
Sum of electronic and thermal Free Energies -327.708139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6893 -0.6915 0.3685 8.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6226 -33.6249 -34.3635 1.6930 0.5225 -0.2956

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