GENERAL INFO

Title: /base-reactants/base-reactants-boh3 base-reactants-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/224
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H3BO3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -252.025091751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0226 -20.4754 -22.4295 -0.0225 -0.0524 -1.0458

JOB |

Energies

Energy Value Units
SCF Done: -252.025091751 Eh
Zero-point correction 0.047700 Eh
Thermal correction to Energy 0.052171 Eh
Thermal correction to Enthalpy 0.053115 Eh
Thermal correction to Gibbs Free Energy 0.021213 Eh
Sum of electronic and zero-point Energies -251.977391 Eh
Sum of electronic and thermal Energies -251.972921 Eh
Sum of electronic and thermal Enthalpies -251.971977 Eh
Sum of electronic and thermal Free Energies -252.003879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0226 -20.4754 -22.4295 -0.0225 -0.0524 -1.0458

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