GENERAL INFO

Title: 000185756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 10
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: -1526.86620447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5423 -2.8168 3.8068 7.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6306 -177.7368 -171.0021 29.0158 -17.8823 -0.2268

JOB |

Energies

Energy Value Units
SCF Done: -1526.86602362 Eh
Zero-point correction 0.419107 Eh
Thermal correction to Energy 0.447270 Eh
Thermal correction to Enthalpy 0.448214 Eh
Thermal correction to Gibbs Free Energy 0.361159 Eh
Sum of electronic and zero-point Energies -1526.446916 Eh
Sum of electronic and thermal Energies -1526.418754 Eh
Sum of electronic and thermal Enthalpies -1526.417810 Eh
Sum of electronic and thermal Free Energies -1526.504865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7685 1.0891 4.3223 7.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4768 -170.8933 -170.0943 23.1596 24.9096 2.4254

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