GENERAL INFO

Title: 000279154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6P2
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: -1597.04749849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5154 0.0000 2.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5299 -133.7535 -130.6734 -0.0001 2.6093 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1597.04750507 Eh
Zero-point correction 0.220868 Eh
Thermal correction to Energy 0.239701 Eh
Thermal correction to Enthalpy 0.240645 Eh
Thermal correction to Gibbs Free Energy 0.172251 Eh
Sum of electronic and zero-point Energies -1596.826637 Eh
Sum of electronic and thermal Energies -1596.807804 Eh
Sum of electronic and thermal Enthalpies -1596.806860 Eh
Sum of electronic and thermal Free Energies -1596.875254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5153 0.0000 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6134 -133.9588 -130.5892 0.0000 -2.8123 0.0003

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