GENERAL INFO

Title: 000124034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91111
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: -1601.80552025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3416 -4.4087 3.6718 10.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2825 -175.4563 -198.6408 24.5884 6.8901 -16.3841

JOB |

Energies

Energy Value Units
SCF Done: -1601.80552467 Eh
Zero-point correction 0.408964 Eh
Thermal correction to Energy 0.438404 Eh
Thermal correction to Enthalpy 0.439348 Eh
Thermal correction to Gibbs Free Energy 0.348131 Eh
Sum of electronic and zero-point Energies -1601.396561 Eh
Sum of electronic and thermal Energies -1601.367121 Eh
Sum of electronic and thermal Enthalpies -1601.366177 Eh
Sum of electronic and thermal Free Energies -1601.457393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3913 4.4345 -3.5102 10.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0635 -175.3466 -198.9531 -25.4311 -6.5531 -15.7277

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