GENERAL INFO

Title: /Geom_Opt K₃PO₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79476
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: O4PK3
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: -2442.25638558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 0.0020 -10.8680 10.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3516 -39.4040 -81.6930 -0.0026 0.0082 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2442.25638558 Eh
Zero-point correction 0.017216 Eh
Thermal correction to Energy 0.027377 Eh
Thermal correction to Enthalpy 0.028321 Eh
Thermal correction to Gibbs Free Energy -0.021066 Eh
Sum of electronic and zero-point Energies -2442.239170 Eh
Sum of electronic and thermal Energies -2442.229008 Eh
Sum of electronic and thermal Enthalpies -2442.228064 Eh
Sum of electronic and thermal Free Energies -2442.277452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 0.0020 -10.8680 10.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3516 -39.4040 -81.6930 -0.0026 0.0082 0.0029

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