GENERAL INFO

Title: 000129885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66937
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: -1296.34280839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 -0.4799 0.4451 1.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3143 -120.9168 -128.6658 0.2194 23.9184 0.8749

JOB |

Energies

Energy Value Units
SCF Done: -1296.34272711 Eh
Zero-point correction 0.355406 Eh
Thermal correction to Energy 0.380690 Eh
Thermal correction to Enthalpy 0.381634 Eh
Thermal correction to Gibbs Free Energy 0.300232 Eh
Sum of electronic and zero-point Energies -1295.987321 Eh
Sum of electronic and thermal Energies -1295.962037 Eh
Sum of electronic and thermal Enthalpies -1295.961093 Eh
Sum of electronic and thermal Free Energies -1296.042495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8704 0.4421 0.4741 1.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8712 -120.9796 -130.1227 3.5468 -24.0924 0.6390

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