GENERAL INFO

Title: /base-reactants/base-reactants-oboh2/base-reactants-oboh2-opt base-reactants-oboh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2707
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H2BO3
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: -251.418822574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2348 0.0786 -2.1688 17.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5680 -26.4879 -30.6671 -0.0551 -8.6401 -0.0440

JOB |

Energies

Energy Value Units
SCF Done: -251.418822574 Eh
Zero-point correction 0.034754 Eh
Thermal correction to Energy 0.039059 Eh
Thermal correction to Enthalpy 0.040003 Eh
Thermal correction to Gibbs Free Energy 0.008347 Eh
Sum of electronic and zero-point Energies -251.384069 Eh
Sum of electronic and thermal Energies -251.379763 Eh
Sum of electronic and thermal Enthalpies -251.378819 Eh
Sum of electronic and thermal Free Energies -251.410476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2348 0.0786 -2.1688 17.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5680 -26.4879 -30.6671 -0.0551 -8.6401 -0.0440

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