GENERAL INFO

Title: 000193385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 11
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: -1296.34543760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3068 -0.7061 0.1291 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1491 -135.4248 -149.8234 -15.5890 8.3380 7.0033

JOB |

Energies

Energy Value Units
SCF Done: -1296.34541846 Eh
Zero-point correction 0.357648 Eh
Thermal correction to Energy 0.381021 Eh
Thermal correction to Enthalpy 0.381965 Eh
Thermal correction to Gibbs Free Energy 0.306734 Eh
Sum of electronic and zero-point Energies -1295.987771 Eh
Sum of electronic and thermal Energies -1295.964398 Eh
Sum of electronic and thermal Enthalpies -1295.963453 Eh
Sum of electronic and thermal Free Energies -1296.038685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3071 0.6953 0.1667 3.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3964 -144.4292 -140.7614 -18.4858 -0.1701 -7.7612

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