GENERAL INFO

Title: 000238890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19O4P
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: -1109.73069357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5002 1.3078 -2.7599 3.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0161 -105.2805 -112.2836 5.8234 -12.0519 -0.7862

JOB |

Energies

Energy Value Units
SCF Done: -1109.73067634 Eh
Zero-point correction 0.290152 Eh
Thermal correction to Energy 0.310986 Eh
Thermal correction to Enthalpy 0.311930 Eh
Thermal correction to Gibbs Free Energy 0.237012 Eh
Sum of electronic and zero-point Energies -1109.440524 Eh
Sum of electronic and thermal Energies -1109.419690 Eh
Sum of electronic and thermal Enthalpies -1109.418746 Eh
Sum of electronic and thermal Free Energies -1109.493664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5244 -0.0424 -3.0347 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7699 -107.2430 -110.6381 0.0680 -12.7909 -3.1527

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