GENERAL INFO

Title: 000015589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 2 Si 1
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: -1367.57319242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0464 -4.1948 -0.0074 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2365 -71.3580 -68.4675 -0.0576 -4.6937 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -1367.57320980 Eh
Zero-point correction 0.133485 Eh
Thermal correction to Energy 0.144469 Eh
Thermal correction to Enthalpy 0.145413 Eh
Thermal correction to Gibbs Free Energy 0.095597 Eh
Sum of electronic and zero-point Energies -1367.439724 Eh
Sum of electronic and thermal Energies -1367.428741 Eh
Sum of electronic and thermal Enthalpies -1367.427797 Eh
Sum of electronic and thermal Free Energies -1367.477613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 4.1950 0.0031 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8217 -68.2112 -64.8815 -0.0146 4.9345 0.0019

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