GENERAL INFO

Title: /base-reactants/base-reactants-pdboh32/base-reactants-pdboh32-opt base-reactants-pdboh32-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H6B2O6Pd
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: -631.968865676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 1.3424 2.6361 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3930 -50.6581 -59.6006 2.3686 3.2325 -0.7241

JOB |

Energies

Energy Value Units
SCF Done: -631.968865676 Eh
Zero-point correction 0.096118 Eh
Thermal correction to Energy 0.108285 Eh
Thermal correction to Enthalpy 0.109229 Eh
Thermal correction to Gibbs Free Energy 0.056360 Eh
Sum of electronic and zero-point Energies -631.872748 Eh
Sum of electronic and thermal Energies -631.860580 Eh
Sum of electronic and thermal Enthalpies -631.859636 Eh
Sum of electronic and thermal Free Energies -631.912506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 1.3424 2.6361 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3930 -50.6581 -59.6006 2.3685 3.2325 -0.7241

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