GENERAL INFO

Title: 000105576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 8 P 1
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: -1413.91469632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 0.4867 -5.1222 5.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6036 -137.3837 -143.7526 -3.2898 -1.1229 2.7244

JOB |

Energies

Energy Value Units
SCF Done: -1413.91452835 Eh
Zero-point correction 0.372212 Eh
Thermal correction to Energy 0.398919 Eh
Thermal correction to Enthalpy 0.399863 Eh
Thermal correction to Gibbs Free Energy 0.312979 Eh
Sum of electronic and zero-point Energies -1413.542316 Eh
Sum of electronic and thermal Energies -1413.515609 Eh
Sum of electronic and thermal Enthalpies -1413.514665 Eh
Sum of electronic and thermal Free Energies -1413.601549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5492 0.0190 -5.1366 5.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5468 -135.1175 -143.4930 -7.2834 -0.4024 -2.9710

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