GENERAL INFO

Title: 000144125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1813.84007553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0001 -0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9065 -108.8992 -104.4056 -1.5195 -0.0007 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1813.84007974 Eh
Zero-point correction 0.234691 Eh
Thermal correction to Energy 0.255262 Eh
Thermal correction to Enthalpy 0.256206 Eh
Thermal correction to Gibbs Free Energy 0.184895 Eh
Sum of electronic and zero-point Energies -1813.605389 Eh
Sum of electronic and thermal Energies -1813.584818 Eh
Sum of electronic and thermal Enthalpies -1813.583874 Eh
Sum of electronic and thermal Free Energies -1813.655184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9327 -108.8734 -104.4057 1.6423 0.0005 0.0000

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