GENERAL INFO

Title: 000001004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 4 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: -643.533349143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6581 1.6486 0.9161 3.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1658 -33.4450 -32.6161 4.3382 0.4571 -1.4278

JOB |

Energies

Energy Value Units
SCF Done: -643.533338592 Eh
Zero-point correction 0.044244 Eh
Thermal correction to Energy 0.051041 Eh
Thermal correction to Enthalpy 0.051985 Eh
Thermal correction to Gibbs Free Energy 0.014301 Eh
Sum of electronic and zero-point Energies -643.489095 Eh
Sum of electronic and thermal Energies -643.482298 Eh
Sum of electronic and thermal Enthalpies -643.481353 Eh
Sum of electronic and thermal Free Energies -643.519038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 3.0855 -0.7032 3.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3687 -40.6999 -33.7844 3.5919 -2.7751 3.5835

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