GENERAL INFO

Title: 000001023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1210.73006307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0008 -0.0512 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7138 -84.8963 -49.6091 -5.8656 -0.0011 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1210.73006076 Eh
Zero-point correction 0.065784 Eh
Thermal correction to Energy 0.077724 Eh
Thermal correction to Enthalpy 0.078669 Eh
Thermal correction to Gibbs Free Energy 0.027444 Eh
Sum of electronic and zero-point Energies -1210.664276 Eh
Sum of electronic and thermal Energies -1210.652336 Eh
Sum of electronic and thermal Enthalpies -1210.651392 Eh
Sum of electronic and thermal Free Energies -1210.702617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0008 -0.0514 0.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5447 -84.0660 -49.6087 -7.6668 0.0015 0.0061

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