GENERAL INFO

Title: 000139542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1862.59904647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2438 0.0048 1.0232 3.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6868 -81.1149 -83.9454 -0.0225 -2.5263 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -1862.59907572 Eh
Zero-point correction 0.086852 Eh
Thermal correction to Energy 0.097100 Eh
Thermal correction to Enthalpy 0.098045 Eh
Thermal correction to Gibbs Free Energy 0.048910 Eh
Sum of electronic and zero-point Energies -1862.512223 Eh
Sum of electronic and thermal Energies -1862.501975 Eh
Sum of electronic and thermal Enthalpies -1862.501031 Eh
Sum of electronic and thermal Free Energies -1862.550166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1697 0.0004 -1.2336 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1852 -81.1142 -83.9013 0.0026 -1.2565 0.0016

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