GENERAL INFO

Title: 000074207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1441.26274684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0775 1.1492 -0.0052 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5381 -66.5007 -83.5433 3.1116 -0.0139 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -1441.26274424 Eh
Zero-point correction 0.100723 Eh
Thermal correction to Energy 0.110103 Eh
Thermal correction to Enthalpy 0.111047 Eh
Thermal correction to Gibbs Free Energy 0.063036 Eh
Sum of electronic and zero-point Energies -1441.162021 Eh
Sum of electronic and thermal Energies -1441.152641 Eh
Sum of electronic and thermal Enthalpies -1441.151697 Eh
Sum of electronic and thermal Free Energies -1441.199708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0718 -0.0008 1.1694 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6456 -83.5433 -66.5818 -0.0004 2.2730 -0.0312

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