GENERAL INFO

Title: I11-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C2CuF6
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -872.449143083 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 7.8945 0.2800 7.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7446 141.6153 -55.5917 31.4605 1.2498 18.4818

JOB |

Energies

Energy Value Units
SCF Done: -872.449143083 Eh
Zero-point correction 0.025981 Eh
Thermal correction to Energy 0.036739 Eh
Thermal correction to Enthalpy 0.037762 Eh
Thermal correction to Gibbs Free Energy -0.015289 Eh
Sum of electronic and zero-point Energies -872.423162 Eh
Sum of electronic and thermal Energies -872.412404 Eh
Sum of electronic and thermal Enthalpies -872.411381 Eh
Sum of electronic and thermal Free Energies -872.464432 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 7.8945 0.2800 7.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7446 141.6153 -55.5917 31.4605 1.2498 18.4818

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