GENERAL INFO

Title: 000086650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 6 O 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: -3780.12763284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0655 -1.2623 1.4147 4.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1938 -181.2682 -177.9658 -0.6142 1.5328 -1.5956

JOB |

Energies

Energy Value Units
SCF Done: -3780.12758854 Eh
Zero-point correction 0.291104 Eh
Thermal correction to Energy 0.319239 Eh
Thermal correction to Enthalpy 0.320183 Eh
Thermal correction to Gibbs Free Energy 0.228397 Eh
Sum of electronic and zero-point Energies -3779.836485 Eh
Sum of electronic and thermal Energies -3779.808350 Eh
Sum of electronic and thermal Enthalpies -3779.807406 Eh
Sum of electronic and thermal Free Energies -3779.899192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9535 -0.3615 -2.0886 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7350 -180.0238 -179.0252 -2.0989 -1.7027 2.3281

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