GENERAL INFO

Title: 000143825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77653
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: -723.002439777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 0.0000 1.1809 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0907 -56.9082 -55.0515 -0.0001 4.5898 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -723.002441696 Eh
Zero-point correction 0.111263 Eh
Thermal correction to Energy 0.118852 Eh
Thermal correction to Enthalpy 0.119797 Eh
Thermal correction to Gibbs Free Energy 0.079591 Eh
Sum of electronic and zero-point Energies -722.891178 Eh
Sum of electronic and thermal Energies -722.883589 Eh
Sum of electronic and thermal Enthalpies -722.882645 Eh
Sum of electronic and thermal Free Energies -722.922850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3931 0.0002 -0.8091 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1946 -56.9088 -55.9192 -0.0001 -4.6218 0.0003

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