GENERAL INFO

Title: 000006255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3789
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: -1296.35517278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5595 -2.9418 1.5423 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6381 -154.8017 -138.5290 3.8226 9.6257 3.6688

JOB |

Energies

Energy Value Units
SCF Done: -1296.35515917 Eh
Zero-point correction 0.356715 Eh
Thermal correction to Energy 0.381394 Eh
Thermal correction to Enthalpy 0.382338 Eh
Thermal correction to Gibbs Free Energy 0.302414 Eh
Sum of electronic and zero-point Energies -1295.998444 Eh
Sum of electronic and thermal Energies -1295.973765 Eh
Sum of electronic and thermal Enthalpies -1295.972821 Eh
Sum of electronic and thermal Free Energies -1296.052745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6521 -2.9372 1.3199 4.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9477 -154.8562 -138.9479 3.8847 9.4093 3.1213

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