GENERAL INFO

Title: 000076881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 4 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: -2576.95632555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0096 5.2508 5.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6428 -108.7083 -106.8615 10.7644 0.0184 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2576.95627997 Eh
Zero-point correction 0.136530 Eh
Thermal correction to Energy 0.152611 Eh
Thermal correction to Enthalpy 0.153555 Eh
Thermal correction to Gibbs Free Energy 0.089382 Eh
Sum of electronic and zero-point Energies -2576.819750 Eh
Sum of electronic and thermal Energies -2576.803669 Eh
Sum of electronic and thermal Enthalpies -2576.802725 Eh
Sum of electronic and thermal Free Energies -2576.866898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0018 -5.2507 5.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8500 -107.5025 -104.9048 -9.8810 -0.0017 -0.0004

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