GENERAL INFO

Title: 000140296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 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: -1429.41670130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6617 -0.2513 -3.0600 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3772 -96.7853 -109.6784 -5.1791 -12.0511 -1.9959

JOB |

Energies

Energy Value Units
SCF Done: -1429.41663893 Eh
Zero-point correction 0.236626 Eh
Thermal correction to Energy 0.253822 Eh
Thermal correction to Enthalpy 0.254766 Eh
Thermal correction to Gibbs Free Energy 0.190369 Eh
Sum of electronic and zero-point Energies -1429.180013 Eh
Sum of electronic and thermal Energies -1429.162817 Eh
Sum of electronic and thermal Enthalpies -1429.161873 Eh
Sum of electronic and thermal Free Energies -1429.226270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8197 -2.6878 1.2851 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0518 -106.1217 -98.1596 12.5513 -1.3319 4.2451

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