GENERAL INFO

Title: 000115278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 O 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1285.80202594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0456 -1.5043 0.0375 1.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1480 -76.0232 -65.2900 -0.5513 -15.9629 0.6899

JOB |

Energies

Energy Value Units
SCF Done: -1285.80198207 Eh
Zero-point correction 0.069931 Eh
Thermal correction to Energy 0.082427 Eh
Thermal correction to Enthalpy 0.083371 Eh
Thermal correction to Gibbs Free Energy 0.032213 Eh
Sum of electronic and zero-point Energies -1285.732051 Eh
Sum of electronic and thermal Energies -1285.719555 Eh
Sum of electronic and thermal Enthalpies -1285.718611 Eh
Sum of electronic and thermal Free Energies -1285.769769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 0.0055 1.5054 1.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2359 -73.1681 -76.6342 -16.4567 0.1405 -0.0238

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