GENERAL INFO

Title: 000179680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 11
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: -1676.91797515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4025 -5.9106 3.8138 10.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4173 -183.3265 -187.7078 15.2960 7.6609 -2.8669

JOB |

Energies

Energy Value Units
SCF Done: -1676.91801492 Eh
Zero-point correction 0.412596 Eh
Thermal correction to Energy 0.443889 Eh
Thermal correction to Enthalpy 0.444833 Eh
Thermal correction to Gibbs Free Energy 0.347384 Eh
Sum of electronic and zero-point Energies -1676.505419 Eh
Sum of electronic and thermal Energies -1676.474126 Eh
Sum of electronic and thermal Enthalpies -1676.473182 Eh
Sum of electronic and thermal Free Energies -1676.570631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3925 6.1179 3.4934 10.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4104 -181.6391 -187.8113 18.2548 -10.0316 1.1976

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