GENERAL INFO

Title: /Ph_Bpin/PhI Cu_phen_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43023
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C18H13CuN2
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
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1000.69441070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8659 -10.1355 -0.9164 13.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5049 -116.6999 -134.8645 103.9085 11.0030 -5.0751

JOB |

Energies

Energy Value Units
SCF Done: -1000.69441070 Eh
Zero-point correction 0.262635 Eh
Thermal correction to Energy 0.279562 Eh
Thermal correction to Enthalpy 0.280507 Eh
Thermal correction to Gibbs Free Energy 0.214634 Eh
Sum of electronic and zero-point Energies -1000.431775 Eh
Sum of electronic and thermal Energies -1000.414848 Eh
Sum of electronic and thermal Enthalpies -1000.413904 Eh
Sum of electronic and thermal Free Energies -1000.479777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8659 -10.1355 -0.9164 13.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5048 -116.6998 -134.8645 103.9085 11.0030 -5.0751

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