GENERAL INFO

Title: 000132170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 O 8 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: -1097.52868571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4193 -0.5542 -1.2721 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1625 -71.1641 -88.7066 -4.1912 -1.3176 2.4710

JOB |

Energies

Energy Value Units
SCF Done: -1097.52869463 Eh
Zero-point correction 0.104413 Eh
Thermal correction to Energy 0.118731 Eh
Thermal correction to Enthalpy 0.119675 Eh
Thermal correction to Gibbs Free Energy 0.062160 Eh
Sum of electronic and zero-point Energies -1097.424282 Eh
Sum of electronic and thermal Energies -1097.409964 Eh
Sum of electronic and thermal Enthalpies -1097.409020 Eh
Sum of electronic and thermal Free Energies -1097.466535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4653 -0.6831 1.1108 2.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8523 -71.0201 -88.9174 4.2034 -1.1674 -1.2331

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