GENERAL INFO

Title: 000131824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 11 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: -2278.41908604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 0.2938 -5.5780 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7145 -198.9151 -200.0814 0.4393 0.1047 -15.8207

JOB |

Energies

Energy Value Units
SCF Done: -2278.41908865 Eh
Zero-point correction 0.308951 Eh
Thermal correction to Energy 0.340264 Eh
Thermal correction to Enthalpy 0.341208 Eh
Thermal correction to Gibbs Free Energy 0.242386 Eh
Sum of electronic and zero-point Energies -2278.110138 Eh
Sum of electronic and thermal Energies -2278.078825 Eh
Sum of electronic and thermal Enthalpies -2278.077881 Eh
Sum of electronic and thermal Free Energies -2278.176703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7434 0.0667 -5.5652 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7193 -200.1524 -198.4643 -0.0725 -0.3746 -16.9923

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