GENERAL INFO

Title: 12-CuII-CuI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 20 H 22 Cl 1 Cu 2 O 8
Calculation type: Geometry optimization Minimum
Method(s): UB97D - Grimme-D2
Temperature 298.150 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 o-Xylene
Eps= 2.545400
Eps(inf)= 2.266530

JOB |

Energies

Energy Value Units
SCF Done: -2229.97704733 Eh

Spin

S^2

S**2 before annihilation = 0.7514

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2903 5.3272 2.6310 12.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0751 -192.8747 -191.9405 -24.4398 21.5606 -7.5418

JOB |

Energies

Energy Value Units
SCF Done: -2229.97704733 Eh
Zero-point correction 0.384452 Eh
Thermal correction to Energy 0.420526 Eh
Thermal correction to Enthalpy 0.421470 Eh
Thermal correction to Gibbs Free Energy 0.312484 Eh
Sum of electronic and zero-point Energies -2229.592595 Eh
Sum of electronic and thermal Energies -2229.556521 Eh
Sum of electronic and thermal Enthalpies -2229.555577 Eh
Sum of electronic and thermal Free Energies -2229.664563 Eh

Spin

S^2

S**2 before annihilation = 0.7514

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2903 5.3272 2.6310 12.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0750 -192.8747 -191.9405 -24.4398 21.5606 -7.5418

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