GENERAL INFO

Title: 000121941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92198
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: -1296.32958224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2461 -3.0261 -1.4483 5.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4787 -145.5733 -155.5807 16.6578 -9.2949 0.0675

JOB |

Energies

Energy Value Units
SCF Done: -1296.32955960 Eh
Zero-point correction 0.354417 Eh
Thermal correction to Energy 0.380094 Eh
Thermal correction to Enthalpy 0.381038 Eh
Thermal correction to Gibbs Free Energy 0.297326 Eh
Sum of electronic and zero-point Energies -1295.975143 Eh
Sum of electronic and thermal Energies -1295.949466 Eh
Sum of electronic and thermal Enthalpies -1295.948522 Eh
Sum of electronic and thermal Free Energies -1296.032234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6810 2.7063 0.2246 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7039 -144.1435 -151.5166 -11.3873 15.5215 -7.2343

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