GENERAL INFO

Title: 000084650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1485.32954094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3559 -0.0397 2.7062 4.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8113 -88.9645 -85.1913 -3.4290 8.8575 -2.8043

JOB |

Energies

Energy Value Units
SCF Done: -1485.32952562 Eh
Zero-point correction 0.216866 Eh
Thermal correction to Energy 0.232039 Eh
Thermal correction to Enthalpy 0.232983 Eh
Thermal correction to Gibbs Free Energy 0.171516 Eh
Sum of electronic and zero-point Energies -1485.112659 Eh
Sum of electronic and thermal Energies -1485.097486 Eh
Sum of electronic and thermal Enthalpies -1485.096542 Eh
Sum of electronic and thermal Free Energies -1485.158009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4128 -1.0500 2.4154 4.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2723 -90.2749 -82.8886 -0.5807 -6.9829 0.4116

Report data Creative Commons License
This HTML file Creative Commons License