GENERAL INFO

Title: /NLE LCu2HFIP2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C27H24CuF12N2O4
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: -2848.13797647 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3397 -15.1632 -3.3448 15.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1342 -465.1201 -294.5762 9.7599 13.1822 -138.4045

JOB |

Energies

Energy Value Units
SCF Done: -2848.13797647 Eh
Zero-point correction 0.499630 Eh
Thermal correction to Energy 0.542428 Eh
Thermal correction to Enthalpy 0.543372 Eh
Thermal correction to Gibbs Free Energy 0.420495 Eh
Sum of electronic and zero-point Energies -2847.638346 Eh
Sum of electronic and thermal Energies -2847.595548 Eh
Sum of electronic and thermal Enthalpies -2847.594604 Eh
Sum of electronic and thermal Free Energies -2847.717481 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3397 -15.1632 -3.3448 15.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1342 -465.1201 -294.5762 9.7599 13.1822 -138.4045

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