GENERAL INFO

Title: 000083552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -1736.63682623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0040 -97.8245 -89.4031 -20.2585 0.0072 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1736.63683530 Eh
Zero-point correction 0.206018 Eh
Thermal correction to Energy 0.223566 Eh
Thermal correction to Enthalpy 0.224510 Eh
Thermal correction to Gibbs Free Energy 0.157822 Eh
Sum of electronic and zero-point Energies -1736.430817 Eh
Sum of electronic and thermal Energies -1736.413269 Eh
Sum of electronic and thermal Enthalpies -1736.412325 Eh
Sum of electronic and thermal Free Energies -1736.479013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3408 -93.4905 -89.4030 18.0508 -0.0005 -0.0011

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