GENERAL INFO

Title: 000200183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120279
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: -837.382662889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4348 2.4294 -0.0096 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0077 -69.2576 -68.9745 -4.4996 0.0158 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -837.382671146 Eh
Zero-point correction 0.143894 Eh
Thermal correction to Energy 0.153008 Eh
Thermal correction to Enthalpy 0.153953 Eh
Thermal correction to Gibbs Free Energy 0.110093 Eh
Sum of electronic and zero-point Energies -837.238777 Eh
Sum of electronic and thermal Energies -837.229663 Eh
Sum of electronic and thermal Enthalpies -837.228719 Eh
Sum of electronic and thermal Free Energies -837.272578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5009 2.2759 -0.0003 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2841 -69.3883 -68.9745 -4.6771 0.0002 0.0005

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