GENERAL INFO

Title: 000130008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1335.56659261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 3.1028 -3.7404 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2184 -143.9403 -120.2553 7.3411 5.7943 0.6541

JOB |

Energies

Energy Value Units
SCF Done: -1335.56653738 Eh
Zero-point correction 0.382168 Eh
Thermal correction to Energy 0.408967 Eh
Thermal correction to Enthalpy 0.409911 Eh
Thermal correction to Gibbs Free Energy 0.324136 Eh
Sum of electronic and zero-point Energies -1335.184369 Eh
Sum of electronic and thermal Energies -1335.157570 Eh
Sum of electronic and thermal Enthalpies -1335.156626 Eh
Sum of electronic and thermal Free Energies -1335.242401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 -4.8417 0.3967 4.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5387 -128.9106 -135.2075 -0.5047 -8.8281 11.1665

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