GENERAL INFO

Title: Cu_F_IPr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33625
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C27H36CuFN2
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: -2901.08792336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0219 1.8077 6.5069 9.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3239 -175.7686 -222.9211 -3.4080 -24.0425 -7.5294

JOB |

Energies

Energy Value Units
SCF Done: -2901.08792336 Eh
Zero-point correction 0.573603 Eh
Thermal correction to Energy 0.606730 Eh
Thermal correction to Enthalpy 0.607675 Eh
Thermal correction to Gibbs Free Energy 0.509064 Eh
Sum of electronic and zero-point Energies -2900.514320 Eh
Sum of electronic and thermal Energies -2900.481193 Eh
Sum of electronic and thermal Enthalpies -2900.480249 Eh
Sum of electronic and thermal Free Energies -2900.578859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0219 1.8077 6.5069 9.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3239 -175.7686 -222.9211 -3.4080 -24.0425 -7.5294

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