GENERAL INFO

Title: 000000641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 7 P 1
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: -1064.02241638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3212 1.3129 -3.8626 8.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6391 -87.1486 -88.7666 8.7920 10.5049 -3.2773

JOB |

Energies

Energy Value Units
SCF Done: -1064.02242784 Eh
Zero-point correction 0.173702 Eh
Thermal correction to Energy 0.189165 Eh
Thermal correction to Enthalpy 0.190109 Eh
Thermal correction to Gibbs Free Energy 0.129075 Eh
Sum of electronic and zero-point Energies -1063.848726 Eh
Sum of electronic and thermal Energies -1063.833263 Eh
Sum of electronic and thermal Enthalpies -1063.832319 Eh
Sum of electronic and thermal Free Energies -1063.893353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5797 3.4079 -1.0854 8.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4779 -88.7515 -87.8903 9.3152 7.9694 -3.7936

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