GENERAL INFO

Title: 000083663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 4 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: -2399.32567931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9673 0.2751 2.1937 3.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9483 -101.0187 -111.4021 -1.5918 -8.4075 -1.8553

JOB |

Energies

Energy Value Units
SCF Done: -2399.32570892 Eh
Zero-point correction 0.112842 Eh
Thermal correction to Energy 0.126294 Eh
Thermal correction to Enthalpy 0.127238 Eh
Thermal correction to Gibbs Free Energy 0.068467 Eh
Sum of electronic and zero-point Energies -2399.212867 Eh
Sum of electronic and thermal Energies -2399.199415 Eh
Sum of electronic and thermal Enthalpies -2399.198471 Eh
Sum of electronic and thermal Free Energies -2399.257242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8679 -0.0329 2.3380 3.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5430 -100.6973 -110.2782 0.0695 -9.7847 0.0306

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