GENERAL INFO

Title: /pNMe2_Bpin/PhI Cu_Phen_pNMe2Ph_PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42952
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H23CuIN3
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: -1377.76155298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9664 8.7283 -3.4178 11.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5791 -91.2447 -223.4359 34.0355 56.6781 18.4013

JOB |

Energies

Energy Value Units
SCF Done: -1377.76155298 Eh
Zero-point correction 0.427118 Eh
Thermal correction to Energy 0.456257 Eh
Thermal correction to Enthalpy 0.457201 Eh
Thermal correction to Gibbs Free Energy 0.361144 Eh
Sum of electronic and zero-point Energies -1377.334435 Eh
Sum of electronic and thermal Energies -1377.305296 Eh
Sum of electronic and thermal Enthalpies -1377.304352 Eh
Sum of electronic and thermal Free Energies -1377.400409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9664 8.7283 -3.4178 11.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5791 -91.2447 -223.4358 34.0355 56.6781 18.4013

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