GENERAL INFO

Title: 000286693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O5P2
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: -1519.53383218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -0.3210 -0.8990 0.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6058 -119.4222 -122.9453 1.6770 8.7687 -0.1463

JOB |

Energies

Energy Value Units
SCF Done: -1519.53381461 Eh
Zero-point correction 0.176061 Eh
Thermal correction to Energy 0.191565 Eh
Thermal correction to Enthalpy 0.192509 Eh
Thermal correction to Gibbs Free Energy 0.131585 Eh
Sum of electronic and zero-point Energies -1519.357754 Eh
Sum of electronic and thermal Energies -1519.342250 Eh
Sum of electronic and thermal Enthalpies -1519.341306 Eh
Sum of electronic and thermal Free Energies -1519.402230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 0.5169 -0.8036 0.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8012 -119.9835 -121.9204 3.6703 -8.2634 0.8977

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