GENERAL INFO

Title: Cu_F_9BBN_Cy
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33632
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C41H61BCuFN2
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: -3474.78358033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4864 1.5291 10.7865 13.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3672 -281.2783 -169.9886 -0.6553 78.8891 4.6878

JOB |

Energies

Energy Value Units
SCF Done: -3474.78358033 Eh
Zero-point correction 0.946153 Eh
Thermal correction to Energy 0.994192 Eh
Thermal correction to Enthalpy 0.995137 Eh
Thermal correction to Gibbs Free Energy 0.864578 Eh
Sum of electronic and zero-point Energies -3473.837427 Eh
Sum of electronic and thermal Energies -3473.789388 Eh
Sum of electronic and thermal Enthalpies -3473.788444 Eh
Sum of electronic and thermal Free Energies -3473.919002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4864 1.5291 10.7865 13.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3672 -281.2783 -169.9887 -0.6553 78.8890 4.6878

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