GENERAL INFO

Title: 000196128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118308
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: -1296.33148447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0674 2.1196 1.1836 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3090 -134.0130 -142.4249 -2.3976 12.2069 7.1935

JOB |

Energies

Energy Value Units
SCF Done: -1296.33141282 Eh
Zero-point correction 0.355639 Eh
Thermal correction to Energy 0.380373 Eh
Thermal correction to Enthalpy 0.381317 Eh
Thermal correction to Gibbs Free Energy 0.302150 Eh
Sum of electronic and zero-point Energies -1295.975774 Eh
Sum of electronic and thermal Energies -1295.951040 Eh
Sum of electronic and thermal Enthalpies -1295.950096 Eh
Sum of electronic and thermal Free Energies -1296.029263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9695 1.2821 -2.2009 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8261 -143.9825 -133.2245 8.5510 8.4578 -6.9013

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