GENERAL INFO

Title: /base-reactants/base-reactants-k3po4h2o base-reactants-k3po4h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/210
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H2O5PK3
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: -2516.95975525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 -0.6550 0.5021 3.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8416 -43.4421 -81.2354 -4.1931 -9.2712 1.6422

JOB |

Energies

Energy Value Units
SCF Done: -2516.95975525 Eh
Zero-point correction 0.040087 Eh
Thermal correction to Energy 0.052697 Eh
Thermal correction to Enthalpy 0.053641 Eh
Thermal correction to Gibbs Free Energy -0.002015 Eh
Sum of electronic and zero-point Energies -2516.919668 Eh
Sum of electronic and thermal Energies -2516.907058 Eh
Sum of electronic and thermal Enthalpies -2516.906114 Eh
Sum of electronic and thermal Free Energies -2516.961770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 -0.6550 0.5021 3.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8416 -43.4421 -81.2354 -4.1931 -9.2712 1.6422

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