GENERAL INFO

Title: /base-reactants/base-reactants-k3po4 base-reactants-k3po4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/212
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: O4PK3
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: -2440.63490483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 0.0209 -6.2422 6.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0690 -42.0655 -83.7273 -0.0138 -0.0262 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -2440.63490483 Eh
Zero-point correction 0.016793 Eh
Thermal correction to Energy 0.026935 Eh
Thermal correction to Enthalpy 0.027879 Eh
Thermal correction to Gibbs Free Energy -0.021273 Eh
Sum of electronic and zero-point Energies -2440.618112 Eh
Sum of electronic and thermal Energies -2440.607970 Eh
Sum of electronic and thermal Enthalpies -2440.607026 Eh
Sum of electronic and thermal Free Energies -2440.656178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 0.0209 -6.2422 6.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0690 -42.0655 -83.7273 -0.0138 -0.0262 0.1131

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