GENERAL INFO

Title: 000123903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 P 2
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: -1820.75935153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -3.1512 -0.7018 3.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6964 -149.1573 -133.6109 2.1788 -6.2371 0.9368

JOB |

Energies

Energy Value Units
SCF Done: -1820.75924735 Eh
Zero-point correction 0.234050 Eh
Thermal correction to Energy 0.256552 Eh
Thermal correction to Enthalpy 0.257497 Eh
Thermal correction to Gibbs Free Energy 0.183351 Eh
Sum of electronic and zero-point Energies -1820.525198 Eh
Sum of electronic and thermal Energies -1820.502695 Eh
Sum of electronic and thermal Enthalpies -1820.501751 Eh
Sum of electronic and thermal Free Energies -1820.575896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 -3.1009 -0.8795 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5089 -149.7505 -133.7347 0.1349 -5.8639 0.0894

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