GENERAL INFO

Title: /pMe_Bpin/pNMe2_PhI Cu_Phen_pMePhpNMe2Ph_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42984
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: -1417.19714102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1499 -13.0020 0.4788 14.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7783 -228.8773 -203.0533 10.6562 -9.6970 35.1800

JOB |

Energies

Energy Value Units
SCF Done: -1417.19714102 Eh
Zero-point correction 0.457598 Eh
Thermal correction to Energy 0.488067 Eh
Thermal correction to Enthalpy 0.489011 Eh
Thermal correction to Gibbs Free Energy 0.391527 Eh
Sum of electronic and zero-point Energies -1416.739543 Eh
Sum of electronic and thermal Energies -1416.709074 Eh
Sum of electronic and thermal Enthalpies -1416.708130 Eh
Sum of electronic and thermal Free Energies -1416.805614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1499 -13.0019 0.4788 14.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7784 -228.8773 -203.0533 10.6561 -9.6970 35.1800

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