GENERAL INFO

Title: 000074722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -3647.96737389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5624 1.3376 0.7311 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3599 -163.6708 -150.4670 -0.5693 0.6463 0.6220

JOB |

Energies

Energy Value Units
SCF Done: -3647.96724839 Eh
Zero-point correction 0.145461 Eh
Thermal correction to Energy 0.165056 Eh
Thermal correction to Enthalpy 0.166000 Eh
Thermal correction to Gibbs Free Energy 0.092724 Eh
Sum of electronic and zero-point Energies -3647.821787 Eh
Sum of electronic and thermal Energies -3647.802192 Eh
Sum of electronic and thermal Enthalpies -3647.801248 Eh
Sum of electronic and thermal Free Energies -3647.874525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2301 2.1153 -0.3333 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6048 -161.0105 -151.6267 -3.4684 0.4011 -4.0160

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