GENERAL INFO

Title: 000015780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11195
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: -1099.63929675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8750 -0.0322 -1.6987 3.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2268 -74.6859 -83.2103 -0.0551 -3.3013 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -1099.63933139 Eh
Zero-point correction 0.192453 Eh
Thermal correction to Energy 0.205578 Eh
Thermal correction to Enthalpy 0.206523 Eh
Thermal correction to Gibbs Free Energy 0.151546 Eh
Sum of electronic and zero-point Energies -1099.446878 Eh
Sum of electronic and thermal Energies -1099.433753 Eh
Sum of electronic and thermal Enthalpies -1099.432809 Eh
Sum of electronic and thermal Free Energies -1099.487785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9602 0.0164 1.5449 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6018 -74.6815 -82.9069 -0.0501 -1.6313 -0.0175

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