GENERAL INFO

Title: 000123677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1827.99416171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6341 2.8021 5.7848 8.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2347 -187.8536 -224.2056 31.4922 -28.9597 -8.1208

JOB |

Energies

Energy Value Units
SCF Done: -1827.99417598 Eh
Zero-point correction 0.414111 Eh
Thermal correction to Energy 0.445723 Eh
Thermal correction to Enthalpy 0.446667 Eh
Thermal correction to Gibbs Free Energy 0.349100 Eh
Sum of electronic and zero-point Energies -1827.580065 Eh
Sum of electronic and thermal Energies -1827.548453 Eh
Sum of electronic and thermal Enthalpies -1827.547509 Eh
Sum of electronic and thermal Free Energies -1827.645076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6205 2.4828 -5.9421 8.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3875 -189.5547 -225.7614 -31.1675 -29.3376 6.0110

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