GENERAL INFO

Title: 000298142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClSi
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: -1060.36511483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8136 -0.5386 -2.8585 4.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0303 -69.7973 -81.6182 -1.6806 -10.0177 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -1060.36513858 Eh
Zero-point correction 0.162993 Eh
Thermal correction to Energy 0.173922 Eh
Thermal correction to Enthalpy 0.174867 Eh
Thermal correction to Gibbs Free Energy 0.124762 Eh
Sum of electronic and zero-point Energies -1060.202146 Eh
Sum of electronic and thermal Energies -1060.191216 Eh
Sum of electronic and thermal Enthalpies -1060.190272 Eh
Sum of electronic and thermal Free Energies -1060.240377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0553 2.1742 1.5205 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0364 -73.5987 -75.5085 6.8164 5.2388 -5.0686

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