GENERAL INFO

Title: 000061483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1903.06906007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0353 0.2438 0.4554 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2533 -88.9325 -92.7719 -0.9989 -0.1859 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -1903.06905781 Eh
Zero-point correction 0.139196 Eh
Thermal correction to Energy 0.151018 Eh
Thermal correction to Enthalpy 0.151962 Eh
Thermal correction to Gibbs Free Energy 0.099121 Eh
Sum of electronic and zero-point Energies -1902.929862 Eh
Sum of electronic and thermal Energies -1902.918040 Eh
Sum of electronic and thermal Enthalpies -1902.917096 Eh
Sum of electronic and thermal Free Energies -1902.969937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0282 0.1892 -0.5371 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1482 -88.9736 -92.7294 1.1225 -0.6494 -0.2734

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