GENERAL INFO

Title: 000007427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4424
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: -1296.35490950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2367 -2.0868 0.6319 3.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9139 -152.6818 -129.1659 -6.8564 8.6985 8.9684

JOB |

Energies

Energy Value Units
SCF Done: -1296.35461334 Eh
Zero-point correction 0.356414 Eh
Thermal correction to Energy 0.380387 Eh
Thermal correction to Enthalpy 0.381331 Eh
Thermal correction to Gibbs Free Energy 0.303732 Eh
Sum of electronic and zero-point Energies -1295.998200 Eh
Sum of electronic and thermal Energies -1295.974226 Eh
Sum of electronic and thermal Enthalpies -1295.973282 Eh
Sum of electronic and thermal Free Energies -1296.050882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4729 1.7577 -0.7452 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0054 -149.5229 -130.3251 7.9558 -10.2747 9.4380

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