GENERAL INFO

Title: 000087474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55879
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: -1406.82766856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 -0.2311 -2.6623 4.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2234 -76.5030 -71.6648 2.6000 -5.9173 -2.3391

JOB |

Energies

Energy Value Units
SCF Done: -1406.82766241 Eh
Zero-point correction 0.161145 Eh
Thermal correction to Energy 0.173478 Eh
Thermal correction to Enthalpy 0.174422 Eh
Thermal correction to Gibbs Free Energy 0.120795 Eh
Sum of electronic and zero-point Energies -1406.666518 Eh
Sum of electronic and thermal Energies -1406.654184 Eh
Sum of electronic and thermal Enthalpies -1406.653240 Eh
Sum of electronic and thermal Free Energies -1406.706868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3576 -1.1790 2.3041 4.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0704 -77.2053 -69.8229 -1.3669 -4.4315 0.3389

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