GENERAL INFO

Title: 000072903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 O 2 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: -723.971032395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2624 -0.0370 -1.5926 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6668 -53.2467 -66.7930 -0.2074 -3.8982 -0.0886

JOB |

Energies

Energy Value Units
SCF Done: -723.971029582 Eh
Zero-point correction 0.116890 Eh
Thermal correction to Energy 0.125924 Eh
Thermal correction to Enthalpy 0.126868 Eh
Thermal correction to Gibbs Free Energy 0.082239 Eh
Sum of electronic and zero-point Energies -723.854140 Eh
Sum of electronic and thermal Energies -723.845106 Eh
Sum of electronic and thermal Enthalpies -723.844162 Eh
Sum of electronic and thermal Free Energies -723.888791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 -0.0027 1.5820 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5558 -53.2485 -66.8656 -0.0004 -3.0787 -0.0102

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