GENERAL INFO

Title: 000072268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1248.75342296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2399 3.2498 1.0832 4.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4811 -76.6626 -73.6483 -1.6293 6.3992 6.0234

JOB |

Energies

Energy Value Units
SCF Done: -1248.75343712 Eh
Zero-point correction 0.070904 Eh
Thermal correction to Energy 0.083771 Eh
Thermal correction to Enthalpy 0.084716 Eh
Thermal correction to Gibbs Free Energy 0.032100 Eh
Sum of electronic and zero-point Energies -1248.682533 Eh
Sum of electronic and thermal Energies -1248.669666 Eh
Sum of electronic and thermal Enthalpies -1248.668721 Eh
Sum of electronic and thermal Free Energies -1248.721337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 -1.1776 3.8294 4.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1507 -76.9150 -72.8108 -8.0654 -0.0333 -5.6637

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