GENERAL INFO

Title: 000252630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13O5P
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: -952.958781553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 1.7214 2.6187 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9900 -74.2985 -86.7611 -2.1886 5.6279 3.8618

JOB |

Energies

Energy Value Units
SCF Done: -952.958810960 Eh
Zero-point correction 0.192210 Eh
Thermal correction to Energy 0.208538 Eh
Thermal correction to Enthalpy 0.209483 Eh
Thermal correction to Gibbs Free Energy 0.147690 Eh
Sum of electronic and zero-point Energies -952.766601 Eh
Sum of electronic and thermal Energies -952.750273 Eh
Sum of electronic and thermal Enthalpies -952.749328 Eh
Sum of electronic and thermal Free Energies -952.811121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1630 -2.4590 -2.1666 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4829 -73.1551 -85.8237 3.2161 -8.0091 -0.7981

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