GENERAL INFO

Title: 000084571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109368
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: -1296.35361019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4042 0.4921 -1.1060 1.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0494 -152.5030 -136.7588 12.0266 4.0557 3.9949

JOB |

Energies

Energy Value Units
SCF Done: -1296.35350681 Eh
Zero-point correction 0.356687 Eh
Thermal correction to Energy 0.380935 Eh
Thermal correction to Enthalpy 0.381879 Eh
Thermal correction to Gibbs Free Energy 0.303270 Eh
Sum of electronic and zero-point Energies -1295.996820 Eh
Sum of electronic and thermal Energies -1295.972572 Eh
Sum of electronic and thermal Enthalpies -1295.971627 Eh
Sum of electronic and thermal Free Energies -1296.050237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4125 -0.4883 -1.1046 1.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3101 -151.4457 -136.5388 11.2654 -3.6292 -4.1139

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