GENERAL INFO

Title: 000118796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 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: -1099.63882364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1827 0.5274 3.0428 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0909 -75.1852 -89.1717 2.0781 9.8159 0.2509

JOB |

Energies

Energy Value Units
SCF Done: -1099.63880351 Eh
Zero-point correction 0.191696 Eh
Thermal correction to Energy 0.205469 Eh
Thermal correction to Enthalpy 0.206413 Eh
Thermal correction to Gibbs Free Energy 0.148861 Eh
Sum of electronic and zero-point Energies -1099.447107 Eh
Sum of electronic and thermal Energies -1099.433335 Eh
Sum of electronic and thermal Enthalpies -1099.432391 Eh
Sum of electronic and thermal Free Energies -1099.489942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4227 1.6315 2.4012 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1657 -76.5147 -85.5118 5.1712 7.3204 -4.0149

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