GENERAL INFO

Title: 000010357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7661
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: -1296.35949169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0204 -3.3350 -0.5676 6.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1631 -128.4217 -133.5542 1.5557 0.8573 5.4940

JOB |

Energies

Energy Value Units
SCF Done: -1296.35946421 Eh
Zero-point correction 0.357038 Eh
Thermal correction to Energy 0.381269 Eh
Thermal correction to Enthalpy 0.382213 Eh
Thermal correction to Gibbs Free Energy 0.304151 Eh
Sum of electronic and zero-point Energies -1296.002426 Eh
Sum of electronic and thermal Energies -1295.978195 Eh
Sum of electronic and thermal Enthalpies -1295.977251 Eh
Sum of electronic and thermal Free Energies -1296.055313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6161 3.7109 -1.2537 6.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3553 -130.3561 -132.0212 -1.8842 0.9309 -5.8216

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