GENERAL INFO

Title: /NLE LCu2W2OTf2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C23H26CuF6N2O10S2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3345.50720155 Eh

Spin

S^2

S**2 before annihilation = 0.7519

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3793 5.8317 -4.3676 8.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0042 -145.2258 -280.5703 105.9262 27.5201 -30.2431

JOB |

Energies

Energy Value Units
SCF Done: -3345.50720155 Eh
Zero-point correction 0.504893 Eh
Thermal correction to Energy 0.550093 Eh
Thermal correction to Enthalpy 0.551037 Eh
Thermal correction to Gibbs Free Energy 0.422580 Eh
Sum of electronic and zero-point Energies -3345.002309 Eh
Sum of electronic and thermal Energies -3344.957108 Eh
Sum of electronic and thermal Enthalpies -3344.956164 Eh
Sum of electronic and thermal Free Energies -3345.084621 Eh

Spin

S^2

S**2 before annihilation = 0.7519

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3793 5.8317 -4.3676 8.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0042 -145.2259 -280.5703 105.9262 27.5201 -30.2432

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