GENERAL INFO

Title: 000129962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 9
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: -1563.48700757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 -2.4837 -0.2439 2.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3734 -187.4432 -170.3470 4.0547 -5.7109 -3.2260

JOB |

Energies

Energy Value Units
SCF Done: -1563.48688328 Eh
Zero-point correction 0.386995 Eh
Thermal correction to Energy 0.415969 Eh
Thermal correction to Enthalpy 0.416914 Eh
Thermal correction to Gibbs Free Energy 0.319995 Eh
Sum of electronic and zero-point Energies -1563.099888 Eh
Sum of electronic and thermal Energies -1563.070914 Eh
Sum of electronic and thermal Enthalpies -1563.069970 Eh
Sum of electronic and thermal Free Energies -1563.166888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3805 -2.3531 -0.5012 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7762 -187.2446 -171.6549 2.8760 -5.1232 -3.2445

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