GENERAL INFO

Title: 000135786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 7 P 1
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: -1064.01699451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6379 -0.1362 2.4670 4.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9349 -88.6189 -86.5665 -2.4867 -3.3381 -7.6378

JOB |

Energies

Energy Value Units
SCF Done: -1064.01688298 Eh
Zero-point correction 0.174971 Eh
Thermal correction to Energy 0.189083 Eh
Thermal correction to Enthalpy 0.190027 Eh
Thermal correction to Gibbs Free Energy 0.134430 Eh
Sum of electronic and zero-point Energies -1063.841912 Eh
Sum of electronic and thermal Energies -1063.827800 Eh
Sum of electronic and thermal Enthalpies -1063.826856 Eh
Sum of electronic and thermal Free Energies -1063.882453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4863 1.0578 -2.4645 4.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1310 -91.7651 -81.5279 5.3713 -4.1262 5.1713

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