GENERAL INFO

Title: /pMe_Bpin/PhI Cu_Phen_pMePh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42995
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C19H15CuN2
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: -1040.01426311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6618 -9.7120 -0.7883 13.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.7460 -119.5551 -141.0375 98.3004 9.6384 -4.2306

JOB |

Energies

Energy Value Units
SCF Done: -1040.01426311 Eh
Zero-point correction 0.290215 Eh
Thermal correction to Energy 0.308956 Eh
Thermal correction to Enthalpy 0.309901 Eh
Thermal correction to Gibbs Free Energy 0.239923 Eh
Sum of electronic and zero-point Energies -1039.724048 Eh
Sum of electronic and thermal Energies -1039.705307 Eh
Sum of electronic and thermal Enthalpies -1039.704363 Eh
Sum of electronic and thermal Free Energies -1039.774341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6618 -9.7120 -0.7883 13.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.7459 -119.5551 -141.0375 98.3003 9.6384 -4.2306

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