GENERAL INFO

Title: 000007372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1900.68925007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6085 -0.0734 -0.0022 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6559 -83.3229 -93.9046 -0.2445 -0.0043 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1900.68924977 Eh
Zero-point correction 0.094061 Eh
Thermal correction to Energy 0.103929 Eh
Thermal correction to Enthalpy 0.104873 Eh
Thermal correction to Gibbs Free Energy 0.056944 Eh
Sum of electronic and zero-point Energies -1900.595189 Eh
Sum of electronic and thermal Energies -1900.585321 Eh
Sum of electronic and thermal Enthalpies -1900.584377 Eh
Sum of electronic and thermal Free Energies -1900.632306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6090 -0.0009 0.0009 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9330 -83.3164 -93.9045 -0.1782 0.0090 0.0023

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