GENERAL INFO

Title: 000234549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O10
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: -1601.75554595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0249 3.1843 -2.3660 8.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0288 -169.3013 -179.7623 -4.9118 17.3457 2.2817

JOB |

Energies

Energy Value Units
SCF Done: -1601.75553542 Eh
Zero-point correction 0.405139 Eh
Thermal correction to Energy 0.437043 Eh
Thermal correction to Enthalpy 0.437987 Eh
Thermal correction to Gibbs Free Energy 0.337261 Eh
Sum of electronic and zero-point Energies -1601.350397 Eh
Sum of electronic and thermal Energies -1601.318492 Eh
Sum of electronic and thermal Enthalpies -1601.317548 Eh
Sum of electronic and thermal Free Energies -1601.418275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0268 3.9491 -0.3388 8.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6371 -173.3167 -175.3669 -13.9489 11.7625 6.1902

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