GENERAL INFO

Title: 000167778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 9 Si 1
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: -1813.71354698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 -5.0001 -3.3335 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3716 -188.7550 -190.0352 0.5774 0.9796 -6.2668

JOB |

Energies

Energy Value Units
SCF Done: -1813.71337573 Eh
Zero-point correction 0.357308 Eh
Thermal correction to Energy 0.387542 Eh
Thermal correction to Enthalpy 0.388486 Eh
Thermal correction to Gibbs Free Energy 0.291939 Eh
Sum of electronic and zero-point Energies -1813.356068 Eh
Sum of electronic and thermal Energies -1813.325834 Eh
Sum of electronic and thermal Enthalpies -1813.324890 Eh
Sum of electronic and thermal Free Energies -1813.421437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8306 2.9002 -3.6586 6.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8288 -173.7461 -190.7956 -14.9327 4.1255 4.5951

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