GENERAL INFO

Title: 000011333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7303
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: -1296.35712101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4495 1.4988 0.0595 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4401 -150.6314 -133.5853 3.7625 -16.6841 4.6169

JOB |

Energies

Energy Value Units
SCF Done: -1296.35710216 Eh
Zero-point correction 0.356575 Eh
Thermal correction to Energy 0.380703 Eh
Thermal correction to Enthalpy 0.381647 Eh
Thermal correction to Gibbs Free Energy 0.303252 Eh
Sum of electronic and zero-point Energies -1296.000527 Eh
Sum of electronic and thermal Energies -1295.976399 Eh
Sum of electronic and thermal Enthalpies -1295.975455 Eh
Sum of electronic and thermal Free Energies -1296.053850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3042 1.8252 0.4304 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9005 -153.5397 -135.5550 11.5998 -14.8830 -1.9214

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