GENERAL INFO

Title: 000247512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O9
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: -1564.75717736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7359 1.9928 1.6446 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4175 -171.0662 -187.5669 11.3590 1.4746 1.4600

JOB |

Energies

Energy Value Units
SCF Done: -1564.75718412 Eh
Zero-point correction 0.402173 Eh
Thermal correction to Energy 0.435500 Eh
Thermal correction to Enthalpy 0.436444 Eh
Thermal correction to Gibbs Free Energy 0.330849 Eh
Sum of electronic and zero-point Energies -1564.355011 Eh
Sum of electronic and thermal Energies -1564.321684 Eh
Sum of electronic and thermal Enthalpies -1564.320740 Eh
Sum of electronic and thermal Free Energies -1564.426335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 0.6843 2.5840 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1246 -179.8938 -182.0153 4.8753 3.0611 6.7180

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