GENERAL INFO

Title: I1-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C2CuF6
Calculation type: Geometry optimization Minimum
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: -872.633539905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9623 -56.3950 -8.9999 60.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2718 -723.2459 -77.9673 -222.6193 -35.5095 -105.6682

JOB |

Energies

Energy Value Units
SCF Done: -872.633539905 Eh
Zero-point correction 0.024601 Eh
Thermal correction to Energy 0.035736 Eh
Thermal correction to Enthalpy 0.036759 Eh
Thermal correction to Gibbs Free Energy -0.017823 Eh
Sum of electronic and zero-point Energies -872.608939 Eh
Sum of electronic and thermal Energies -872.597803 Eh
Sum of electronic and thermal Enthalpies -872.596781 Eh
Sum of electronic and thermal Free Energies -872.651363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9623 -56.3950 -8.9999 60.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2718 -723.2459 -77.9673 -222.6193 -35.5094 -105.6681

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