GENERAL INFO

Title: 000140325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 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: -2131.42254820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6068 0.0489 -0.0092 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4105 -123.7826 -119.9573 0.4144 0.0313 -7.6419

JOB |

Energies

Energy Value Units
SCF Done: -2131.42249233 Eh
Zero-point correction 0.173620 Eh
Thermal correction to Energy 0.188240 Eh
Thermal correction to Enthalpy 0.189185 Eh
Thermal correction to Gibbs Free Energy 0.129703 Eh
Sum of electronic and zero-point Energies -2131.248872 Eh
Sum of electronic and thermal Energies -2131.234252 Eh
Sum of electronic and thermal Enthalpies -2131.233308 Eh
Sum of electronic and thermal Free Energies -2131.292790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6069 0.0167 -0.0184 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1180 -113.9914 -129.7452 -0.1208 0.2758 -0.1204

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