GENERAL INFO

Title: 000298810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187225
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: -1109.75266629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5491 0.5170 -3.2839 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7239 -96.7565 -112.6051 8.3242 -5.5261 1.0526

JOB |

Energies

Energy Value Units
SCF Done: -1109.75266046 Eh
Zero-point correction 0.291256 Eh
Thermal correction to Energy 0.311662 Eh
Thermal correction to Enthalpy 0.312606 Eh
Thermal correction to Gibbs Free Energy 0.238018 Eh
Sum of electronic and zero-point Energies -1109.461404 Eh
Sum of electronic and thermal Energies -1109.440998 Eh
Sum of electronic and thermal Enthalpies -1109.440054 Eh
Sum of electronic and thermal Free Energies -1109.514642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 -0.6436 -3.4996 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4889 -102.2134 -114.2535 6.4924 5.9237 -0.7518

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