GENERAL INFO

Title: 000002882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1711.40628632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1344 0.7686 1.5979 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1420 -168.2919 -186.8569 2.8682 -24.0549 -5.6916

JOB |

Energies

Energy Value Units
SCF Done: -1711.40635440 Eh
Zero-point correction 0.350120 Eh
Thermal correction to Energy 0.380194 Eh
Thermal correction to Enthalpy 0.381138 Eh
Thermal correction to Gibbs Free Energy 0.284787 Eh
Sum of electronic and zero-point Energies -1711.056234 Eh
Sum of electronic and thermal Energies -1711.026161 Eh
Sum of electronic and thermal Enthalpies -1711.025217 Eh
Sum of electronic and thermal Free Energies -1711.121567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 -0.7430 1.6144 1.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2929 -167.4027 -188.5060 0.1796 22.7629 9.1374

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