GENERAL INFO

Title: TS-I1-I3-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C8H5CuF6I
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1115.42236584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2966 1.5253 -7.6369 8.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5477 -118.3960 -129.9018 -0.4707 7.4655 9.3680

JOB |

Energies

Energy Value Units
SCF Done: -1115.42236584 Eh
Zero-point correction 0.112746 Eh
Thermal correction to Energy 0.132462 Eh
Thermal correction to Enthalpy 0.133485 Eh
Thermal correction to Gibbs Free Energy 0.057858 Eh
Sum of electronic and zero-point Energies -1115.309620 Eh
Sum of electronic and thermal Energies -1115.289903 Eh
Sum of electronic and thermal Enthalpies -1115.288881 Eh
Sum of electronic and thermal Free Energies -1115.364508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2966 1.5253 -7.6369 8.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5477 -118.3960 -129.9018 -0.4707 7.4655 9.3680

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