GENERAL INFO

Title: 000152109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98990
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: -1296.34604604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7650 3.2563 -1.6755 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1015 -167.2004 -129.0595 1.1248 15.7448 8.4445

JOB |

Energies

Energy Value Units
SCF Done: -1296.34605561 Eh
Zero-point correction 0.356093 Eh
Thermal correction to Energy 0.380433 Eh
Thermal correction to Enthalpy 0.381377 Eh
Thermal correction to Gibbs Free Energy 0.302243 Eh
Sum of electronic and zero-point Energies -1295.989963 Eh
Sum of electronic and thermal Energies -1295.965623 Eh
Sum of electronic and thermal Enthalpies -1295.964679 Eh
Sum of electronic and thermal Free Energies -1296.043813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9955 2.9750 -1.6658 5.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3864 -167.1604 -128.8667 1.4790 14.7252 9.3866

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