GENERAL INFO

Title: /pNMe2_Bpin/pNMe2_PhI Cu_Phen_pNMe2Ph_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42937
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H28CuIN4
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: -1511.74459457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9597 5.4303 -0.9386 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3632 -125.1675 -207.6038 23.2143 44.0616 24.8840

JOB |

Energies

Energy Value Units
SCF Done: -1511.74459457 Eh
Zero-point correction 0.501040 Eh
Thermal correction to Energy 0.534253 Eh
Thermal correction to Enthalpy 0.535197 Eh
Thermal correction to Gibbs Free Energy 0.431592 Eh
Sum of electronic and zero-point Energies -1511.243554 Eh
Sum of electronic and thermal Energies -1511.210342 Eh
Sum of electronic and thermal Enthalpies -1511.209397 Eh
Sum of electronic and thermal Free Energies -1511.313003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9597 5.4303 -0.9386 6.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3632 -125.1674 -207.6038 23.2142 44.0616 24.8839

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