GENERAL INFO

Title: 000257667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28O6P2
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: -1606.57702539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4851 -0.9851 2.8740 3.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8845 -156.1819 -135.7397 -26.4489 1.8309 1.2135

JOB |

Energies

Energy Value Units
SCF Done: -1606.57701101 Eh
Zero-point correction 0.398115 Eh
Thermal correction to Energy 0.425023 Eh
Thermal correction to Enthalpy 0.425967 Eh
Thermal correction to Gibbs Free Energy 0.336000 Eh
Sum of electronic and zero-point Energies -1606.178896 Eh
Sum of electronic and thermal Energies -1606.151988 Eh
Sum of electronic and thermal Enthalpies -1606.151044 Eh
Sum of electronic and thermal Free Energies -1606.241011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7063 -1.5664 -2.4642 3.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9624 -146.2998 -138.3931 33.0152 -6.9457 2.6176

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