GENERAL INFO

Title: 000190545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1601.87235723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4298 -4.0500 -6.9372 8.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0348 -162.9973 -174.1798 -10.6120 -12.9145 20.7901

JOB |

Energies

Energy Value Units
SCF Done: -1601.87236875 Eh
Zero-point correction 0.407138 Eh
Thermal correction to Energy 0.438815 Eh
Thermal correction to Enthalpy 0.439759 Eh
Thermal correction to Gibbs Free Energy 0.340484 Eh
Sum of electronic and zero-point Energies -1601.465231 Eh
Sum of electronic and thermal Energies -1601.433554 Eh
Sum of electronic and thermal Enthalpies -1601.432610 Eh
Sum of electronic and thermal Free Energies -1601.531885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6913 0.3855 0.7866 8.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2790 -176.2940 -187.7547 0.3556 10.8850 -1.5012

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