GENERAL INFO

Title: 000262827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2Si
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: -1445.99853025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 1.9107 -0.4919 3.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8637 -83.6813 -73.9675 0.9778 0.5588 1.5714

JOB |

Energies

Energy Value Units
SCF Done: -1445.99855213 Eh
Zero-point correction 0.186173 Eh
Thermal correction to Energy 0.200225 Eh
Thermal correction to Enthalpy 0.201169 Eh
Thermal correction to Gibbs Free Energy 0.143243 Eh
Sum of electronic and zero-point Energies -1445.812379 Eh
Sum of electronic and thermal Energies -1445.798328 Eh
Sum of electronic and thermal Enthalpies -1445.797383 Eh
Sum of electronic and thermal Free Energies -1445.855309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -2.1526 0.4028 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6565 -82.9234 -73.8553 -1.6536 -0.1973 1.2071

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