GENERAL INFO

Title: 000014032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 6 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: -1371.08392917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3719 -4.1965 0.6056 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5621 -109.4751 -93.5681 3.5970 -1.9641 -3.9597

JOB |

Energies

Energy Value Units
SCF Done: -1371.08386201 Eh
Zero-point correction 0.229712 Eh
Thermal correction to Energy 0.249585 Eh
Thermal correction to Enthalpy 0.250529 Eh
Thermal correction to Gibbs Free Energy 0.177660 Eh
Sum of electronic and zero-point Energies -1370.854150 Eh
Sum of electronic and thermal Energies -1370.834277 Eh
Sum of electronic and thermal Enthalpies -1370.833333 Eh
Sum of electronic and thermal Free Energies -1370.906202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5054 4.3116 -1.0091 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6171 -105.5414 -93.6235 -8.9546 0.2644 0.0178

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