GENERAL INFO

Title: 000173676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 8
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: -1452.63761753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7307 3.9827 -3.3592 8.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9634 -166.0300 -171.3549 0.7792 25.1430 1.1797

JOB |

Energies

Energy Value Units
SCF Done: -1452.63767589 Eh
Zero-point correction 0.421759 Eh
Thermal correction to Energy 0.450992 Eh
Thermal correction to Enthalpy 0.451936 Eh
Thermal correction to Gibbs Free Energy 0.361435 Eh
Sum of electronic and zero-point Energies -1452.215917 Eh
Sum of electronic and thermal Energies -1452.186684 Eh
Sum of electronic and thermal Enthalpies -1452.185740 Eh
Sum of electronic and thermal Free Energies -1452.276241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0943 -3.2234 -3.4258 8.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9857 -166.9113 -171.8481 2.8997 -25.2162 1.6083

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