GENERAL INFO

Title: 000000737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2383
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: -1820.76671837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 0.0430 2.9822 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8565 -141.6011 -139.0004 -5.5719 -6.6766 -12.7584

JOB |

Energies

Energy Value Units
SCF Done: -1820.76677566 Eh
Zero-point correction 0.233865 Eh
Thermal correction to Energy 0.256438 Eh
Thermal correction to Enthalpy 0.257382 Eh
Thermal correction to Gibbs Free Energy 0.183076 Eh
Sum of electronic and zero-point Energies -1820.532911 Eh
Sum of electronic and thermal Energies -1820.510338 Eh
Sum of electronic and thermal Enthalpies -1820.509394 Eh
Sum of electronic and thermal Free Energies -1820.583700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1283 0.2926 2.9747 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1718 -138.5654 -141.6953 -6.6609 7.4341 12.2777

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