GENERAL INFO

Title: 000220450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15O3P
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: -803.904860869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6356 2.2447 -0.6955 2.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0805 -73.4172 -70.3725 -3.8751 0.5896 -0.2702

JOB |

Energies

Energy Value Units
SCF Done: -803.904909200 Eh
Zero-point correction 0.208076 Eh
Thermal correction to Energy 0.222381 Eh
Thermal correction to Enthalpy 0.223325 Eh
Thermal correction to Gibbs Free Energy 0.165231 Eh
Sum of electronic and zero-point Energies -803.696833 Eh
Sum of electronic and thermal Energies -803.682528 Eh
Sum of electronic and thermal Enthalpies -803.681584 Eh
Sum of electronic and thermal Free Energies -803.739679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6889 -1.9454 1.2481 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3211 -72.2125 -70.4329 3.5665 -1.4135 0.1766

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