GENERAL INFO

Title: Cu_hfib_m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33621
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C31H39CuF6N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3554.80322469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2623 -0.3412 8.4099 11.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4724 -225.0245 -175.6194 -3.2192 52.4428 -0.5260

JOB |

Energies

Energy Value Units
SCF Done: -3554.80322469 Eh
Zero-point correction 0.644989 Eh
Thermal correction to Energy 0.687539 Eh
Thermal correction to Enthalpy 0.688483 Eh
Thermal correction to Gibbs Free Energy 0.567213 Eh
Sum of electronic and zero-point Energies -3554.158236 Eh
Sum of electronic and thermal Energies -3554.115685 Eh
Sum of electronic and thermal Enthalpies -3554.114741 Eh
Sum of electronic and thermal Free Energies -3554.236011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2623 -0.3412 8.4099 11.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4724 -225.0245 -175.6193 -3.2192 52.4428 -0.5259

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