GENERAL INFO

Title: Cu_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33636
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C31H42CuF3N2S
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: -3655.12450839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2817 0.1432 8.1534 11.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9305 -236.8684 -182.9166 2.4253 39.7606 1.9609

JOB |

Energies

Energy Value Units
SCF Done: -3655.12450839 Eh
Zero-point correction 0.670007 Eh
Thermal correction to Energy 0.711919 Eh
Thermal correction to Enthalpy 0.712863 Eh
Thermal correction to Gibbs Free Energy 0.589820 Eh
Sum of electronic and zero-point Energies -3654.454502 Eh
Sum of electronic and thermal Energies -3654.412590 Eh
Sum of electronic and thermal Enthalpies -3654.411646 Eh
Sum of electronic and thermal Free Energies -3654.534689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2817 0.1432 8.1534 11.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9305 -236.8684 -182.9167 2.4253 39.7606 1.9609

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