GENERAL INFO

Title: 000187808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111299
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: -1601.76274677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9109 -5.7826 0.3034 6.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7737 -179.7348 -184.2422 -6.6515 -2.3077 -3.1175

JOB |

Energies

Energy Value Units
SCF Done: -1601.76265186 Eh
Zero-point correction 0.408387 Eh
Thermal correction to Energy 0.438672 Eh
Thermal correction to Enthalpy 0.439616 Eh
Thermal correction to Gibbs Free Energy 0.345203 Eh
Sum of electronic and zero-point Energies -1601.354264 Eh
Sum of electronic and thermal Energies -1601.323980 Eh
Sum of electronic and thermal Enthalpies -1601.323036 Eh
Sum of electronic and thermal Free Energies -1601.417449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8974 -3.2454 4.8044 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1714 -185.6761 -179.4349 -5.0206 2.4417 -0.9495

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