GENERAL INFO

Title: 000076259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 Cl 1 O 1 Si 2
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: -1313.18168877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 -2.5140 0.1780 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9911 -85.6081 -77.1428 -5.4723 0.7203 -0.1620

JOB |

Energies

Energy Value Units
SCF Done: -1313.18166709 Eh
Zero-point correction 0.190884 Eh
Thermal correction to Energy 0.207017 Eh
Thermal correction to Enthalpy 0.207961 Eh
Thermal correction to Gibbs Free Energy 0.146129 Eh
Sum of electronic and zero-point Energies -1312.990783 Eh
Sum of electronic and thermal Energies -1312.974650 Eh
Sum of electronic and thermal Enthalpies -1312.973706 Eh
Sum of electronic and thermal Free Energies -1313.035538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0671 -2.3597 0.0168 2.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5722 -82.5853 -77.2428 7.6252 0.0165 -0.0151

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