GENERAL INFO

Title: 000187484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 10
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: -1371.05745589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 -1.9927 3.5817 4.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7238 -152.3534 -149.6294 9.2668 3.7089 -2.1919

JOB |

Energies

Energy Value Units
SCF Done: -1371.05740867 Eh
Zero-point correction 0.327825 Eh
Thermal correction to Energy 0.352871 Eh
Thermal correction to Enthalpy 0.353815 Eh
Thermal correction to Gibbs Free Energy 0.271703 Eh
Sum of electronic and zero-point Energies -1370.729584 Eh
Sum of electronic and thermal Energies -1370.704538 Eh
Sum of electronic and thermal Enthalpies -1370.703593 Eh
Sum of electronic and thermal Free Energies -1370.785706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7550 1.8977 3.5046 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0969 -149.4801 -150.3515 9.3132 -3.9695 1.0586

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