GENERAL INFO

Title: 000112144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1443.64148562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3834 -0.2801 0.0574 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7703 -80.1910 -75.2004 0.6051 1.5220 0.0858

JOB |

Energies

Energy Value Units
SCF Done: -1443.64147077 Eh
Zero-point correction 0.145689 Eh
Thermal correction to Energy 0.156076 Eh
Thermal correction to Enthalpy 0.157020 Eh
Thermal correction to Gibbs Free Energy 0.107717 Eh
Sum of electronic and zero-point Energies -1443.495782 Eh
Sum of electronic and thermal Energies -1443.485395 Eh
Sum of electronic and thermal Enthalpies -1443.484451 Eh
Sum of electronic and thermal Free Energies -1443.533754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3859 -0.2072 -0.1331 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9360 -80.2324 -75.1102 0.6267 0.7837 0.0719

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