GENERAL INFO

Title: Cu_pCF3styr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33610
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C36H44CuF3N2
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: -3448.72891162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2974 4.2800 9.7848 13.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5407 -263.4752 -199.3938 -7.2375 33.5544 -7.2824

JOB |

Energies

Energy Value Units
SCF Done: -3448.72891162 Eh
Zero-point correction 0.721403 Eh
Thermal correction to Energy 0.764843 Eh
Thermal correction to Enthalpy 0.765787 Eh
Thermal correction to Gibbs Free Energy 0.639951 Eh
Sum of electronic and zero-point Energies -3448.007508 Eh
Sum of electronic and thermal Energies -3447.964068 Eh
Sum of electronic and thermal Enthalpies -3447.963124 Eh
Sum of electronic and thermal Free Energies -3448.088961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2974 4.2800 9.7848 13.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5406 -263.4752 -199.3939 -7.2374 33.5544 -7.2824

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