GENERAL INFO

Title: 000126987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67816
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: -1296.32568017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 5.5476 1.9006 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0177 -151.9207 -124.4662 0.4231 9.9354 15.1750

JOB |

Energies

Energy Value Units
SCF Done: -1296.32565772 Eh
Zero-point correction 0.353284 Eh
Thermal correction to Energy 0.379219 Eh
Thermal correction to Enthalpy 0.380163 Eh
Thermal correction to Gibbs Free Energy 0.296418 Eh
Sum of electronic and zero-point Energies -1295.972374 Eh
Sum of electronic and thermal Energies -1295.946439 Eh
Sum of electronic and thermal Enthalpies -1295.945495 Eh
Sum of electronic and thermal Free Energies -1296.029240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 -5.6320 -1.4663 5.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5933 -149.3277 -126.7921 -2.9269 -8.2866 17.7855

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