GENERAL INFO

Title: 000242551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11O3P
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: -1067.91455062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0869 0.9455 0.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3885 -87.0941 -118.5751 0.0189 -0.0312 2.9899

JOB |

Energies

Energy Value Units
SCF Done: -1067.91455211 Eh
Zero-point correction 0.206264 Eh
Thermal correction to Energy 0.221378 Eh
Thermal correction to Enthalpy 0.222322 Eh
Thermal correction to Gibbs Free Energy 0.163499 Eh
Sum of electronic and zero-point Energies -1067.708288 Eh
Sum of electronic and thermal Energies -1067.693175 Eh
Sum of electronic and thermal Enthalpies -1067.692230 Eh
Sum of electronic and thermal Free Energies -1067.751053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0941 -0.9449 0.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3884 -87.0817 -118.4793 0.0107 -0.0099 -2.9277

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