GENERAL INFO

Title: 000078965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 O 3 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: -722.998482142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4874 0.0023 0.0016 4.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9764 -57.1628 -57.1589 0.0014 -0.0023 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -722.998477021 Eh
Zero-point correction 0.112882 Eh
Thermal correction to Energy 0.119265 Eh
Thermal correction to Enthalpy 0.120209 Eh
Thermal correction to Gibbs Free Energy 0.082407 Eh
Sum of electronic and zero-point Energies -722.885595 Eh
Sum of electronic and thermal Energies -722.879212 Eh
Sum of electronic and thermal Enthalpies -722.878268 Eh
Sum of electronic and thermal Free Energies -722.916070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4875 0.0029 0.0000 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6133 -57.1587 -57.1631 -0.0074 -0.0041 0.0008

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