GENERAL INFO

Title: 000168934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -756.723090763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0591 -2.5903 -2.0892 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6818 -53.8491 -40.2575 -4.9543 1.5653 -3.4879

JOB |

Energies

Energy Value Units
SCF Done: -756.723079082 Eh
Zero-point correction 0.053047 Eh
Thermal correction to Energy 0.061915 Eh
Thermal correction to Enthalpy 0.062859 Eh
Thermal correction to Gibbs Free Energy 0.018351 Eh
Sum of electronic and zero-point Energies -756.670032 Eh
Sum of electronic and thermal Energies -756.661164 Eh
Sum of electronic and thermal Enthalpies -756.660220 Eh
Sum of electronic and thermal Free Energies -756.704728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8496 3.1221 1.6015 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5706 -45.5693 -46.6710 -0.5507 -4.8026 -6.7420

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