GENERAL INFO

Title: 000151251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99431
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: -1296.32754211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6009 -4.3798 -3.5609 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3827 -134.3779 -132.5455 -1.1403 0.7045 -5.1520

JOB |

Energies

Energy Value Units
SCF Done: -1296.32754820 Eh
Zero-point correction 0.352696 Eh
Thermal correction to Energy 0.378870 Eh
Thermal correction to Enthalpy 0.379814 Eh
Thermal correction to Gibbs Free Energy 0.293826 Eh
Sum of electronic and zero-point Energies -1295.974852 Eh
Sum of electronic and thermal Energies -1295.948679 Eh
Sum of electronic and thermal Enthalpies -1295.947734 Eh
Sum of electronic and thermal Free Energies -1296.033723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 4.4081 3.5359 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3380 -134.7377 -132.1149 1.0681 -0.7277 -5.0372

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