GENERAL INFO

Title: 000091837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -1249.97091747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3885 2.3079 2.8430 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2740 -81.1972 -64.1655 3.4467 6.4268 -4.8623

JOB |

Energies

Energy Value Units
SCF Done: -1249.97092676 Eh
Zero-point correction 0.094042 Eh
Thermal correction to Energy 0.108255 Eh
Thermal correction to Enthalpy 0.109200 Eh
Thermal correction to Gibbs Free Energy 0.052240 Eh
Sum of electronic and zero-point Energies -1249.876885 Eh
Sum of electronic and thermal Energies -1249.862671 Eh
Sum of electronic and thermal Enthalpies -1249.861727 Eh
Sum of electronic and thermal Free Energies -1249.918687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6261 1.9413 2.9880 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2754 -79.5338 -64.8796 3.9321 7.1739 -5.6195

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