GENERAL INFO

Title: 000135454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 9
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: -1487.44691832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0099 -1.4866 1.9966 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0761 -163.7216 -178.5919 10.7802 21.6296 -5.9586

JOB |

Energies

Energy Value Units
SCF Done: -1487.44676908 Eh
Zero-point correction 0.375981 Eh
Thermal correction to Energy 0.402566 Eh
Thermal correction to Enthalpy 0.403510 Eh
Thermal correction to Gibbs Free Energy 0.319260 Eh
Sum of electronic and zero-point Energies -1487.070788 Eh
Sum of electronic and thermal Energies -1487.044203 Eh
Sum of electronic and thermal Enthalpies -1487.043259 Eh
Sum of electronic and thermal Free Energies -1487.127509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9491 -0.8873 2.4558 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1598 -167.5159 -173.5781 16.7403 18.3112 -8.1240

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