GENERAL INFO

Title: 000000546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 O 5 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: -795.999602336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7705 2.0762 -0.8883 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4962 -57.6543 -60.8011 4.6877 -0.0591 2.6924

JOB |

Energies

Energy Value Units
SCF Done: -795.999615395 Eh
Zero-point correction 0.082445 Eh
Thermal correction to Energy 0.092044 Eh
Thermal correction to Enthalpy 0.092988 Eh
Thermal correction to Gibbs Free Energy 0.047123 Eh
Sum of electronic and zero-point Energies -795.917170 Eh
Sum of electronic and thermal Energies -795.907571 Eh
Sum of electronic and thermal Enthalpies -795.906627 Eh
Sum of electronic and thermal Free Energies -795.952492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 -1.4061 -1.8386 3.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5823 -56.6016 -62.3165 2.2770 2.9083 0.3614

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