GENERAL INFO

Title: 000087473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1406.82615164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9043 -0.0011 -2.8853 4.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4402 -78.0240 -71.4996 -0.0033 -5.0583 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1406.82612176 Eh
Zero-point correction 0.159776 Eh
Thermal correction to Energy 0.172263 Eh
Thermal correction to Enthalpy 0.173208 Eh
Thermal correction to Gibbs Free Energy 0.121036 Eh
Sum of electronic and zero-point Energies -1406.666345 Eh
Sum of electronic and thermal Energies -1406.653858 Eh
Sum of electronic and thermal Enthalpies -1406.652914 Eh
Sum of electronic and thermal Free Energies -1406.705086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2575 -0.0001 2.4808 4.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2384 -78.0235 -69.8574 0.0000 3.3147 -0.0001

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