GENERAL INFO

Title: 000084533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1865.03216216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2847 0.0140 -0.7019 4.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3648 -86.2129 -85.5873 0.0217 0.1426 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1865.03215399 Eh
Zero-point correction 0.134093 Eh
Thermal correction to Energy 0.145512 Eh
Thermal correction to Enthalpy 0.146456 Eh
Thermal correction to Gibbs Free Energy 0.092052 Eh
Sum of electronic and zero-point Energies -1864.898061 Eh
Sum of electronic and thermal Energies -1864.886642 Eh
Sum of electronic and thermal Enthalpies -1864.885698 Eh
Sum of electronic and thermal Free Energies -1864.940102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2646 0.0181 -0.8159 4.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8152 -86.2133 -85.4824 -0.0062 0.8337 0.0208

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