GENERAL INFO

Title: 000000406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5095
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: -567.066778954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0010 -0.5820 0.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0717 -51.0692 -37.1145 -0.0043 -0.0037 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -567.066779238 Eh
Zero-point correction 0.016176 Eh
Thermal correction to Energy 0.020296 Eh
Thermal correction to Enthalpy 0.021240 Eh
Thermal correction to Gibbs Free Energy -0.010949 Eh
Sum of electronic and zero-point Energies -567.050603 Eh
Sum of electronic and thermal Energies -567.046483 Eh
Sum of electronic and thermal Enthalpies -567.045539 Eh
Sum of electronic and thermal Free Energies -567.077728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0000 1.2362 1.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0750 -51.0658 -37.2383 -0.0001 0.0003 0.0001

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