GENERAL INFO

Title: 000147394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1678.09506886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8852 -5.1620 1.6194 7.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4200 -193.4824 -190.9132 -7.6619 -6.3144 -15.6413

JOB |

Energies

Energy Value Units
SCF Done: -1678.09509767 Eh
Zero-point correction 0.433131 Eh
Thermal correction to Energy 0.465434 Eh
Thermal correction to Enthalpy 0.466378 Eh
Thermal correction to Gibbs Free Energy 0.366716 Eh
Sum of electronic and zero-point Energies -1677.661966 Eh
Sum of electronic and thermal Energies -1677.629664 Eh
Sum of electronic and thermal Enthalpies -1677.628719 Eh
Sum of electronic and thermal Free Energies -1677.728382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0331 -4.8199 -2.1385 7.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0502 -199.2168 -186.3902 8.6249 -5.4355 14.8562

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