GENERAL INFO

Title: 000087463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 Cl 2 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: -1968.77476025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 2.2678 2.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6087 -120.6122 -122.1896 20.2366 0.0022 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1968.77480433 Eh
Zero-point correction 0.320776 Eh
Thermal correction to Energy 0.345094 Eh
Thermal correction to Enthalpy 0.346038 Eh
Thermal correction to Gibbs Free Energy 0.261104 Eh
Sum of electronic and zero-point Energies -1968.454029 Eh
Sum of electronic and thermal Energies -1968.429710 Eh
Sum of electronic and thermal Enthalpies -1968.428766 Eh
Sum of electronic and thermal Free Energies -1968.513701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0073 -2.2675 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5441 -117.6746 -121.9182 -17.2665 -0.0200 0.0054

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