GENERAL INFO

Title: 000133409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1605.20207623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5950 -0.0611 1.6220 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7684 -148.8236 -221.1054 -13.3452 -2.1477 -2.4877

JOB |

Energies

Energy Value Units
SCF Done: -1605.20210931 Eh
Zero-point correction 0.452615 Eh
Thermal correction to Energy 0.486604 Eh
Thermal correction to Enthalpy 0.487548 Eh
Thermal correction to Gibbs Free Energy 0.382717 Eh
Sum of electronic and zero-point Energies -1604.749495 Eh
Sum of electronic and thermal Energies -1604.715505 Eh
Sum of electronic and thermal Enthalpies -1604.714561 Eh
Sum of electronic and thermal Free Energies -1604.819392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 -0.2800 1.6022 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9166 -151.7915 -221.2207 -13.2593 -1.4375 -1.1017

Report data Creative Commons License
This HTML file Creative Commons License