GENERAL INFO

Title: 000133026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 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: -1792.14931383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2033 2.3066 1.2060 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0953 -198.3772 -215.1139 1.3054 13.2383 3.4615

JOB |

Energies

Energy Value Units
SCF Done: -1792.14930751 Eh
Zero-point correction 0.436440 Eh
Thermal correction to Energy 0.468875 Eh
Thermal correction to Enthalpy 0.469819 Eh
Thermal correction to Gibbs Free Energy 0.372133 Eh
Sum of electronic and zero-point Energies -1791.712867 Eh
Sum of electronic and thermal Energies -1791.680433 Eh
Sum of electronic and thermal Enthalpies -1791.679489 Eh
Sum of electronic and thermal Free Energies -1791.777174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1756 2.4652 -1.0451 7.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0915 -198.3463 -215.7048 -0.9615 12.5687 -2.8622

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