GENERAL INFO

Title: 000113197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -877.592482531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1333 1.3900 0.4343 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0684 -62.6187 -88.3341 4.7344 3.5775 0.1429

JOB |

Energies

Energy Value Units
SCF Done: -877.592463643 Eh
Zero-point correction 0.175893 Eh
Thermal correction to Energy 0.188973 Eh
Thermal correction to Enthalpy 0.189918 Eh
Thermal correction to Gibbs Free Energy 0.136809 Eh
Sum of electronic and zero-point Energies -877.416570 Eh
Sum of electronic and thermal Energies -877.403490 Eh
Sum of electronic and thermal Enthalpies -877.402546 Eh
Sum of electronic and thermal Free Energies -877.455654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9597 -1.8478 0.3284 4.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3636 -63.9180 -88.2366 6.0803 -3.1908 1.5923

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