GENERAL INFO

Title: 000015066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 4 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: -837.362376886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7893 -0.0003 0.0015 8.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1335 -67.4205 -67.4228 -0.0011 0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -837.362363127 Eh
Zero-point correction 0.143437 Eh
Thermal correction to Energy 0.152543 Eh
Thermal correction to Enthalpy 0.153487 Eh
Thermal correction to Gibbs Free Energy 0.110003 Eh
Sum of electronic and zero-point Energies -837.218926 Eh
Sum of electronic and thermal Energies -837.209820 Eh
Sum of electronic and thermal Enthalpies -837.208876 Eh
Sum of electronic and thermal Free Energies -837.252360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7893 0.0012 -0.0005 8.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2250 -67.4204 -67.4231 0.0020 -0.0001 0.0003

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