GENERAL INFO

Title: 000064365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 6 Si 2
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: -3884.70457290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.2848 0.0001 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4892 -204.6252 -194.9122 0.0006 -4.9470 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3884.70463206 Eh
Zero-point correction 0.340382 Eh
Thermal correction to Energy 0.365824 Eh
Thermal correction to Enthalpy 0.366768 Eh
Thermal correction to Gibbs Free Energy 0.279904 Eh
Sum of electronic and zero-point Energies -3884.364250 Eh
Sum of electronic and thermal Energies -3884.338808 Eh
Sum of electronic and thermal Enthalpies -3884.337864 Eh
Sum of electronic and thermal Free Energies -3884.424729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.2851 0.0000 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6825 -197.8619 -194.7196 0.0001 3.9614 0.0000

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