GENERAL INFO

Title: 000170204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Cl 2 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: -1658.11866483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4985 0.0009 -2.8964 4.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0737 -85.9255 -78.6452 0.0016 -6.0100 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1658.11865269 Eh
Zero-point correction 0.151425 Eh
Thermal correction to Energy 0.166134 Eh
Thermal correction to Enthalpy 0.167078 Eh
Thermal correction to Gibbs Free Energy 0.108219 Eh
Sum of electronic and zero-point Energies -1657.967228 Eh
Sum of electronic and thermal Energies -1657.952519 Eh
Sum of electronic and thermal Enthalpies -1657.951574 Eh
Sum of electronic and thermal Free Energies -1658.010433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6938 0.0000 2.6426 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9231 -85.9254 -77.3797 -0.0001 -4.7697 0.0003

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