GENERAL INFO

Title: 000083123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -3574.26380810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0041 -0.0389 0.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6287 -146.8235 -148.2815 8.2774 0.1671 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -3574.26378275 Eh
Zero-point correction 0.177895 Eh
Thermal correction to Energy 0.197548 Eh
Thermal correction to Enthalpy 0.198492 Eh
Thermal correction to Gibbs Free Energy 0.123587 Eh
Sum of electronic and zero-point Energies -3574.085888 Eh
Sum of electronic and thermal Energies -3574.066235 Eh
Sum of electronic and thermal Enthalpies -3574.065290 Eh
Sum of electronic and thermal Free Energies -3574.140196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0390 -0.0035 0.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7689 -148.2841 -146.6831 0.0033 -7.8006 -0.0058

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