GENERAL INFO

Title: 000165577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103816
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: -1296.35887825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4116 -1.1951 4.0677 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1602 -140.5141 -142.3787 -7.5687 4.5782 6.0440

JOB |

Energies

Energy Value Units
SCF Done: -1296.35890617 Eh
Zero-point correction 0.355129 Eh
Thermal correction to Energy 0.379984 Eh
Thermal correction to Enthalpy 0.380928 Eh
Thermal correction to Gibbs Free Energy 0.300429 Eh
Sum of electronic and zero-point Energies -1296.003777 Eh
Sum of electronic and thermal Energies -1295.978923 Eh
Sum of electronic and thermal Enthalpies -1295.977978 Eh
Sum of electronic and thermal Free Energies -1296.058477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5833 0.1042 -4.0524 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3258 -137.0404 -142.8353 4.2061 5.6301 -3.7219

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