GENERAL INFO

Title: 000133434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -2279.61684013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 -9.7775 3.8662 10.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6719 -229.1965 -223.3440 -14.7416 -19.1136 18.7761

JOB |

Energies

Energy Value Units
SCF Done: -2279.61686352 Eh
Zero-point correction 0.329830 Eh
Thermal correction to Energy 0.362437 Eh
Thermal correction to Enthalpy 0.363381 Eh
Thermal correction to Gibbs Free Energy 0.259804 Eh
Sum of electronic and zero-point Energies -2279.287033 Eh
Sum of electronic and thermal Energies -2279.254427 Eh
Sum of electronic and thermal Enthalpies -2279.253483 Eh
Sum of electronic and thermal Free Energies -2279.357060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5148 9.9245 -3.4884 10.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1418 -249.2230 -205.2182 2.6496 26.3054 1.5800

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