GENERAL INFO

Title: /pNMe2_Bpin/pMe_PhI Cu_Phen_pNMe2Ph_pMePhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42944
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3
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: -1417.08469528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0862 8.2652 -2.8610 9.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7153 -102.5725 -218.7017 32.4552 39.3229 29.1731

JOB |

Energies

Energy Value Units
SCF Done: -1417.08469528 Eh
Zero-point correction 0.454865 Eh
Thermal correction to Energy 0.485673 Eh
Thermal correction to Enthalpy 0.486618 Eh
Thermal correction to Gibbs Free Energy 0.386799 Eh
Sum of electronic and zero-point Energies -1416.629831 Eh
Sum of electronic and thermal Energies -1416.599022 Eh
Sum of electronic and thermal Enthalpies -1416.598078 Eh
Sum of electronic and thermal Free Energies -1416.697897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0862 8.2652 -2.8610 9.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7152 -102.5723 -218.7016 32.4553 39.3230 29.1730

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