GENERAL INFO

Title: 000283884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O6P2
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: -1525.72281388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3531 0.6126 -0.2546 0.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5707 -112.3192 -117.2800 -1.5585 -8.4525 -4.1605

JOB |

Energies

Energy Value Units
SCF Done: -1525.72267117 Eh
Zero-point correction 0.301179 Eh
Thermal correction to Energy 0.321930 Eh
Thermal correction to Enthalpy 0.322874 Eh
Thermal correction to Gibbs Free Energy 0.250035 Eh
Sum of electronic and zero-point Energies -1525.421493 Eh
Sum of electronic and thermal Energies -1525.400741 Eh
Sum of electronic and thermal Enthalpies -1525.399797 Eh
Sum of electronic and thermal Free Energies -1525.472636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3584 -0.6604 -0.0122 0.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2466 -110.2097 -117.4811 -0.8269 6.6090 -1.7893

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