GENERAL INFO

Title: 000271724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13O2P
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: -879.767758012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -0.3030 0.1156 1.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6178 -87.8866 -82.3443 1.0292 1.9863 -5.6198

JOB |

Energies

Energy Value Units
SCF Done: -879.767695477 Eh
Zero-point correction 0.208192 Eh
Thermal correction to Energy 0.220892 Eh
Thermal correction to Enthalpy 0.221836 Eh
Thermal correction to Gibbs Free Energy 0.167656 Eh
Sum of electronic and zero-point Energies -879.559503 Eh
Sum of electronic and thermal Energies -879.546803 Eh
Sum of electronic and thermal Enthalpies -879.545859 Eh
Sum of electronic and thermal Free Energies -879.600040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0929 0.2224 0.1214 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2158 -88.4585 -81.5309 2.5405 -1.8916 5.0116

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