GENERAL INFO

Title: 000079171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 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: -1595.18161142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 -1.9214 2.7274 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0129 -93.6054 -87.0149 -6.4815 -9.1738 -2.7398

JOB |

Energies

Energy Value Units
SCF Done: -1595.18159738 Eh
Zero-point correction 0.174329 Eh
Thermal correction to Energy 0.189937 Eh
Thermal correction to Enthalpy 0.190881 Eh
Thermal correction to Gibbs Free Energy 0.126777 Eh
Sum of electronic and zero-point Energies -1595.007268 Eh
Sum of electronic and thermal Energies -1594.991660 Eh
Sum of electronic and thermal Enthalpies -1594.990716 Eh
Sum of electronic and thermal Free Energies -1595.054820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7869 0.9598 3.1468 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1238 -94.9949 -85.2847 -9.7905 3.5889 -0.0062

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