GENERAL INFO

Title: 000000510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 9 P 3
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: -1701.57713244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8687 0.6088 1.5849 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1450 -85.0106 -96.8720 2.5336 -1.3347 19.0500

JOB |

Energies

Energy Value Units
SCF Done: -1701.57709048 Eh
Zero-point correction 0.063555 Eh
Thermal correction to Energy 0.078441 Eh
Thermal correction to Enthalpy 0.079385 Eh
Thermal correction to Gibbs Free Energy 0.019889 Eh
Sum of electronic and zero-point Energies -1701.513535 Eh
Sum of electronic and thermal Energies -1701.498650 Eh
Sum of electronic and thermal Enthalpies -1701.497705 Eh
Sum of electronic and thermal Free Energies -1701.557201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -0.6695 1.5776 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4651 -86.5800 -98.1184 -3.2446 -18.5193 3.0802

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