GENERAL INFO

Title: 000087353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1598.29158409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5055 0.0041 4.0873 4.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5171 -99.5678 -109.8109 -0.0048 -3.9171 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1598.29162551 Eh
Zero-point correction 0.212358 Eh
Thermal correction to Energy 0.228049 Eh
Thermal correction to Enthalpy 0.228993 Eh
Thermal correction to Gibbs Free Energy 0.167746 Eh
Sum of electronic and zero-point Energies -1598.079267 Eh
Sum of electronic and thermal Energies -1598.063577 Eh
Sum of electronic and thermal Enthalpies -1598.062633 Eh
Sum of electronic and thermal Free Energies -1598.123879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9143 -0.0058 3.9132 4.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9104 -99.5695 -106.7800 -0.0060 3.6562 0.0071

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