GENERAL INFO

Title: 000186597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 O 3 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: -1861.74179405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6642 -2.3818 1.6939 6.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5520 -122.8827 -123.1154 0.4186 -2.9580 -0.4108

JOB |

Energies

Energy Value Units
SCF Done: -1861.74176528 Eh
Zero-point correction 0.225259 Eh
Thermal correction to Energy 0.244857 Eh
Thermal correction to Enthalpy 0.245801 Eh
Thermal correction to Gibbs Free Energy 0.175239 Eh
Sum of electronic and zero-point Energies -1861.516506 Eh
Sum of electronic and thermal Energies -1861.496908 Eh
Sum of electronic and thermal Enthalpies -1861.495964 Eh
Sum of electronic and thermal Free Energies -1861.566526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8333 -1.6629 -1.9566 6.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0228 -122.6861 -122.9272 3.9683 -0.6555 0.2430

Report data Creative Commons License
This HTML file Creative Commons License