GENERAL INFO

Title: 000164939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104070
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: -1296.31802744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6420 2.6672 -0.9599 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2702 -154.6246 -143.3850 -4.0744 7.7583 -6.8493

JOB |

Energies

Energy Value Units
SCF Done: -1296.31793059 Eh
Zero-point correction 0.352403 Eh
Thermal correction to Energy 0.378885 Eh
Thermal correction to Enthalpy 0.379829 Eh
Thermal correction to Gibbs Free Energy 0.293817 Eh
Sum of electronic and zero-point Energies -1295.965527 Eh
Sum of electronic and thermal Energies -1295.939046 Eh
Sum of electronic and thermal Enthalpies -1295.938102 Eh
Sum of electronic and thermal Free Energies -1296.024114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4190 0.9594 -2.7927 3.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8415 -140.1389 -155.2718 13.8678 4.7249 -4.7339

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