GENERAL INFO

Title: 000006376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -1249.79857636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 3.1717 1.0748 3.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1944 -45.9674 -45.2225 -0.0142 0.0008 -0.2462

JOB |

Energies

Energy Value Units
SCF Done: -1249.79858254 Eh
Zero-point correction 0.048352 Eh
Thermal correction to Energy 0.054521 Eh
Thermal correction to Enthalpy 0.055465 Eh
Thermal correction to Gibbs Free Energy 0.017541 Eh
Sum of electronic and zero-point Energies -1249.750231 Eh
Sum of electronic and thermal Energies -1249.744061 Eh
Sum of electronic and thermal Enthalpies -1249.743117 Eh
Sum of electronic and thermal Free Energies -1249.781042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.2189 0.9241 3.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1942 -44.4540 -45.2770 -0.0003 0.0000 -0.1219

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