GENERAL INFO

Title: 000087177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57191
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: -1296.34214754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7957 0.3697 -4.6290 5.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4839 -130.2148 -133.2234 -6.3301 2.1600 -11.2183

JOB |

Energies

Energy Value Units
SCF Done: -1296.34213941 Eh
Zero-point correction 0.353871 Eh
Thermal correction to Energy 0.379865 Eh
Thermal correction to Enthalpy 0.380809 Eh
Thermal correction to Gibbs Free Energy 0.297031 Eh
Sum of electronic and zero-point Energies -1295.988268 Eh
Sum of electronic and thermal Energies -1295.962274 Eh
Sum of electronic and thermal Enthalpies -1295.961330 Eh
Sum of electronic and thermal Free Energies -1296.045108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8038 0.3066 -4.6260 5.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5325 -133.3285 -133.0750 -10.9840 -4.0975 10.8007

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