GENERAL INFO

Title: /Ph_Bpin/pNMe2_PhI Cu_Phen_Ph_pNMe2PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43013
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: -1377.77038882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 7.7671 -2.7084 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6260 -109.1109 -222.7675 16.1975 50.7170 40.0003

JOB |

Energies

Energy Value Units
SCF Done: -1377.77038882 Eh
Zero-point correction 0.427326 Eh
Thermal correction to Energy 0.456336 Eh
Thermal correction to Enthalpy 0.457280 Eh
Thermal correction to Gibbs Free Energy 0.362280 Eh
Sum of electronic and zero-point Energies -1377.343063 Eh
Sum of electronic and thermal Energies -1377.314053 Eh
Sum of electronic and thermal Enthalpies -1377.313109 Eh
Sum of electronic and thermal Free Energies -1377.408109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 7.7671 -2.7084 8.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6260 -109.1109 -222.7675 16.1975 50.7170 40.0003

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