GENERAL INFO

Title: 000237879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13O4P
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: -839.772521342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3147 -0.8598 3.8658 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4253 -61.9030 -78.7811 -1.1578 5.4165 3.4670

JOB |

Energies

Energy Value Units
SCF Done: -839.772570543 Eh
Zero-point correction 0.183803 Eh
Thermal correction to Energy 0.197786 Eh
Thermal correction to Enthalpy 0.198730 Eh
Thermal correction to Gibbs Free Energy 0.142734 Eh
Sum of electronic and zero-point Energies -839.588768 Eh
Sum of electronic and thermal Energies -839.574784 Eh
Sum of electronic and thermal Enthalpies -839.573840 Eh
Sum of electronic and thermal Free Energies -839.629837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 0.7811 -3.7573 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0322 -62.2803 -74.9844 -1.8183 5.4800 3.9038

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