GENERAL INFO

Title: 000177605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.071076025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7522 0.4353 0.4578 0.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1541 -50.4742 -37.2357 -0.1132 1.8000 -3.2553

JOB |

Energies

Energy Value Units
SCF Done: -567.071045449 Eh
Zero-point correction 0.016760 Eh
Thermal correction to Energy 0.021986 Eh
Thermal correction to Enthalpy 0.022930 Eh
Thermal correction to Gibbs Free Energy -0.011549 Eh
Sum of electronic and zero-point Energies -567.054286 Eh
Sum of electronic and thermal Energies -567.049059 Eh
Sum of electronic and thermal Enthalpies -567.048115 Eh
Sum of electronic and thermal Free Energies -567.082595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 0.5594 1.2483 1.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6932 -50.2683 -37.0293 -0.0755 3.0976 0.1325

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