GENERAL INFO

Title: 000025952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 O 12 P 4
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: -2268.78473483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6504 -3.3496 0.4751 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7848 -114.2647 -132.7953 13.0441 -2.8796 7.8866

JOB |

Energies

Energy Value Units
SCF Done: -2268.78472991 Eh
Zero-point correction 0.086928 Eh
Thermal correction to Energy 0.107087 Eh
Thermal correction to Enthalpy 0.108032 Eh
Thermal correction to Gibbs Free Energy 0.038378 Eh
Sum of electronic and zero-point Energies -2268.697802 Eh
Sum of electronic and thermal Energies -2268.677642 Eh
Sum of electronic and thermal Enthalpies -2268.676698 Eh
Sum of electronic and thermal Free Energies -2268.746352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2808 -2.9563 -0.4761 3.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9404 -109.2986 -132.7770 -11.1280 -4.3874 -6.9622

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