GENERAL INFO

Title: 000027686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18534
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: -1711.41805389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8034 5.9372 -0.3917 7.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9730 -196.8226 -198.3717 6.3114 -26.2498 16.9634

JOB |

Energies

Energy Value Units
SCF Done: -1711.41798805 Eh
Zero-point correction 0.351061 Eh
Thermal correction to Energy 0.380819 Eh
Thermal correction to Enthalpy 0.381763 Eh
Thermal correction to Gibbs Free Energy 0.285768 Eh
Sum of electronic and zero-point Energies -1711.066927 Eh
Sum of electronic and thermal Energies -1711.037169 Eh
Sum of electronic and thermal Enthalpies -1711.036225 Eh
Sum of electronic and thermal Free Energies -1711.132220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5089 2.6965 0.4881 7.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9583 -187.0660 -194.8282 11.5945 -30.0259 0.3147

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