GENERAL INFO

Title: 000265768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23O6P
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: -1414.62852046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7839 -0.5960 0.6125 3.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3527 -134.5845 -145.1917 -8.7806 11.5389 -4.0394

JOB |

Energies

Energy Value Units
SCF Done: -1414.62847530 Eh
Zero-point correction 0.365392 Eh
Thermal correction to Energy 0.392617 Eh
Thermal correction to Enthalpy 0.393561 Eh
Thermal correction to Gibbs Free Energy 0.301597 Eh
Sum of electronic and zero-point Energies -1414.263084 Eh
Sum of electronic and thermal Energies -1414.235859 Eh
Sum of electronic and thermal Enthalpies -1414.234915 Eh
Sum of electronic and thermal Free Energies -1414.326879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7726 0.8908 0.1469 3.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0309 -135.5444 -144.9782 -14.3820 -2.2704 -4.4038

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