GENERAL INFO

Title: 000086656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 6 O 2 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: -3665.71228417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5698 0.4083 -2.5490 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3712 -171.0239 -168.9555 3.4036 -2.1362 -2.4913

JOB |

Energies

Energy Value Units
SCF Done: -3665.71213256 Eh
Zero-point correction 0.257966 Eh
Thermal correction to Energy 0.283561 Eh
Thermal correction to Enthalpy 0.284506 Eh
Thermal correction to Gibbs Free Energy 0.200138 Eh
Sum of electronic and zero-point Energies -3665.454167 Eh
Sum of electronic and thermal Energies -3665.428571 Eh
Sum of electronic and thermal Enthalpies -3665.427627 Eh
Sum of electronic and thermal Free Energies -3665.511994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5415 -0.3226 2.6138 5.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1822 -171.1164 -168.9933 -3.3623 3.0034 -2.3774

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