GENERAL INFO

Title: 000001058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 7 P 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1210.26327057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1803 1.0315 3.4735 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5308 -81.5360 -71.4494 -2.1319 -5.3641 1.2883

JOB |

Energies

Energy Value Units
SCF Done: -1210.26325212 Eh
Zero-point correction 0.056252 Eh
Thermal correction to Energy 0.066665 Eh
Thermal correction to Enthalpy 0.067609 Eh
Thermal correction to Gibbs Free Energy 0.020674 Eh
Sum of electronic and zero-point Energies -1210.207000 Eh
Sum of electronic and thermal Energies -1210.196588 Eh
Sum of electronic and thermal Enthalpies -1210.195643 Eh
Sum of electronic and thermal Free Energies -1210.242578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1910 2.8132 -1.4381 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5069 -71.7264 -81.3375 -6.8926 0.9412 -1.9099

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