GENERAL INFO

Title: /base-reactants/base-reactants-k2hpo4 base-reactants-k2hpo4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/214
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: HO4PK2
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: -1841.55166159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4571 -0.2433 -7.3822 7.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3162 -60.3805 -65.0446 -2.5564 0.3556 -7.7295

JOB |

Energies

Energy Value Units
SCF Done: -1841.55166159 Eh
Zero-point correction 0.027150 Eh
Thermal correction to Energy 0.035892 Eh
Thermal correction to Enthalpy 0.036836 Eh
Thermal correction to Gibbs Free Energy -0.008510 Eh
Sum of electronic and zero-point Energies -1841.524512 Eh
Sum of electronic and thermal Energies -1841.515770 Eh
Sum of electronic and thermal Enthalpies -1841.514826 Eh
Sum of electronic and thermal Free Energies -1841.560171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4571 -0.2433 -7.3822 7.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3162 -60.3805 -65.0446 -2.5564 0.3556 -7.7295

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