GENERAL INFO

Title: 000087449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1711.22907280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -0.7217 2.8627 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9753 -111.3416 -118.6519 7.1963 -9.0898 4.9050

JOB |

Energies

Energy Value Units
SCF Done: -1711.22903090 Eh
Zero-point correction 0.207898 Eh
Thermal correction to Energy 0.224119 Eh
Thermal correction to Enthalpy 0.225063 Eh
Thermal correction to Gibbs Free Energy 0.161369 Eh
Sum of electronic and zero-point Energies -1711.021132 Eh
Sum of electronic and thermal Energies -1711.004912 Eh
Sum of electronic and thermal Enthalpies -1711.003968 Eh
Sum of electronic and thermal Free Energies -1711.067662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8882 -1.9751 2.2164 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0124 -113.5715 -114.2351 10.7522 -6.7302 5.4791

Report data Creative Commons License
This HTML file Creative Commons License