GENERAL INFO

Title: 000094012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64748
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: -2018.45532964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2357 -0.0722 0.4809 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5909 -104.0348 -111.6013 2.2472 -1.3303 1.1928

JOB |

Energies

Energy Value Units
SCF Done: -2018.45532626 Eh
Zero-point correction 0.177048 Eh
Thermal correction to Energy 0.191544 Eh
Thermal correction to Enthalpy 0.192488 Eh
Thermal correction to Gibbs Free Energy 0.131222 Eh
Sum of electronic and zero-point Energies -2018.278278 Eh
Sum of electronic and thermal Energies -2018.263782 Eh
Sum of electronic and thermal Enthalpies -2018.262838 Eh
Sum of electronic and thermal Free Energies -2018.324104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2314 -0.0267 0.5215 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1631 -104.0542 -111.6545 2.1947 1.8561 -0.9854

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