GENERAL INFO

Title: 000076941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -2018.42241307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1632 -4.3326 -0.0584 6.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2484 -104.6968 -113.8668 3.8189 0.1529 0.1551

JOB |

Energies

Energy Value Units
SCF Done: -2018.42240860 Eh
Zero-point correction 0.177271 Eh
Thermal correction to Energy 0.191567 Eh
Thermal correction to Enthalpy 0.192511 Eh
Thermal correction to Gibbs Free Energy 0.132445 Eh
Sum of electronic and zero-point Energies -2018.245138 Eh
Sum of electronic and thermal Energies -2018.230842 Eh
Sum of electronic and thermal Enthalpies -2018.229897 Eh
Sum of electronic and thermal Free Energies -2018.289964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0486 4.4405 0.0180 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8108 -102.1195 -113.8696 0.0977 -0.1047 0.0227

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