GENERAL INFO

Title: 000176902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105355
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: -1452.64360068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0785 2.2003 -1.9239 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4149 -172.5830 -170.8267 1.3469 18.5218 2.2356

JOB |

Energies

Energy Value Units
SCF Done: -1452.64359702 Eh
Zero-point correction 0.421908 Eh
Thermal correction to Energy 0.451162 Eh
Thermal correction to Enthalpy 0.452106 Eh
Thermal correction to Gibbs Free Energy 0.361717 Eh
Sum of electronic and zero-point Energies -1452.221689 Eh
Sum of electronic and thermal Energies -1452.192435 Eh
Sum of electronic and thermal Enthalpies -1452.191491 Eh
Sum of electronic and thermal Free Energies -1452.281880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2568 -1.8454 -1.9106 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5499 -173.2666 -171.2666 0.8251 -18.7178 -0.2569

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