GENERAL INFO

Title: /Geom_Opt K₂HPO₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79475
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: HO4PK2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1842.90766687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -11.5939 1.6826 11.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0878 -48.4107 -67.3260 -0.0446 -0.0342 4.4478

JOB |

Energies

Energy Value Units
SCF Done: -1842.90766687 Eh
Zero-point correction 0.027264 Eh
Thermal correction to Energy 0.036366 Eh
Thermal correction to Enthalpy 0.037310 Eh
Thermal correction to Gibbs Free Energy -0.010049 Eh
Sum of electronic and zero-point Energies -1842.880403 Eh
Sum of electronic and thermal Energies -1842.871301 Eh
Sum of electronic and thermal Enthalpies -1842.870357 Eh
Sum of electronic and thermal Free Energies -1842.917716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -11.5939 1.6826 11.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0878 -48.4107 -67.3260 -0.0446 -0.0342 4.4478

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