GENERAL INFO

Title: 000137354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1334.42257532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9369 -1.8589 1.7735 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9174 -129.4233 -142.9800 10.5825 2.8822 -5.1138

JOB |

Energies

Energy Value Units
SCF Done: -1334.42255984 Eh
Zero-point correction 0.361279 Eh
Thermal correction to Energy 0.386321 Eh
Thermal correction to Enthalpy 0.387265 Eh
Thermal correction to Gibbs Free Energy 0.306671 Eh
Sum of electronic and zero-point Energies -1334.061281 Eh
Sum of electronic and thermal Energies -1334.036239 Eh
Sum of electronic and thermal Enthalpies -1334.035295 Eh
Sum of electronic and thermal Free Energies -1334.115889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9114 2.3522 1.1735 6.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8252 -128.0517 -144.7625 9.1673 -5.5688 1.0109

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