GENERAL INFO

Title: 000107909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 3 P 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.411629209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1269 0.0719 -1.3288 2.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4670 -33.4379 -30.1682 -0.1850 -3.8228 -0.4196

JOB |

Energies

Energy Value Units
SCF Done: -568.411605815 Eh
Zero-point correction 0.039960 Eh
Thermal correction to Energy 0.045795 Eh
Thermal correction to Enthalpy 0.046739 Eh
Thermal correction to Gibbs Free Energy 0.011424 Eh
Sum of electronic and zero-point Energies -568.371646 Eh
Sum of electronic and thermal Energies -568.365811 Eh
Sum of electronic and thermal Enthalpies -568.364866 Eh
Sum of electronic and thermal Free Energies -568.400182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3703 -1.9214 0.8513 2.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8529 -30.0307 -27.8700 1.6612 1.9738 2.0662

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