GENERAL INFO

Title: 000156293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1563.76577160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5369 -8.0820 -1.0816 11.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2899 -171.3580 -184.0034 -1.0194 1.9263 -0.2428

JOB |

Energies

Energy Value Units
SCF Done: -1563.76591434 Eh
Zero-point correction 0.405399 Eh
Thermal correction to Energy 0.432895 Eh
Thermal correction to Enthalpy 0.433839 Eh
Thermal correction to Gibbs Free Energy 0.349851 Eh
Sum of electronic and zero-point Energies -1563.360516 Eh
Sum of electronic and thermal Energies -1563.333019 Eh
Sum of electronic and thermal Enthalpies -1563.332075 Eh
Sum of electronic and thermal Free Energies -1563.416063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4459 -8.6301 4.3785 11.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7611 -190.7649 -184.9660 -7.4462 4.0659 3.0804

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