GENERAL INFO

Title: 000291825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11O3P
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: -877.625245434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4630 -1.5616 -0.0020 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6659 -78.6305 -80.1829 -9.3438 -0.0144 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -877.625244716 Eh
Zero-point correction 0.174069 Eh
Thermal correction to Energy 0.186357 Eh
Thermal correction to Enthalpy 0.187302 Eh
Thermal correction to Gibbs Free Energy 0.135911 Eh
Sum of electronic and zero-point Energies -877.451176 Eh
Sum of electronic and thermal Energies -877.438887 Eh
Sum of electronic and thermal Enthalpies -877.437943 Eh
Sum of electronic and thermal Free Energies -877.489334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 1.5598 0.0025 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3314 -78.8319 -80.1829 9.0967 0.0179 -0.0216

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