GENERAL INFO

Title: /pNO2Ph_Bpin/PhI Cu_Phen_pNO2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42913
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C18H12CuN3O2
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: -1205.20621007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7428 -16.7809 -1.4004 21.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.8973 -204.8274 -144.6316 197.8960 27.9074 -10.7578

JOB |

Energies

Energy Value Units
SCF Done: -1205.20621007 Eh
Zero-point correction 0.265338 Eh
Thermal correction to Energy 0.284729 Eh
Thermal correction to Enthalpy 0.285673 Eh
Thermal correction to Gibbs Free Energy 0.213348 Eh
Sum of electronic and zero-point Energies -1204.940873 Eh
Sum of electronic and thermal Energies -1204.921481 Eh
Sum of electronic and thermal Enthalpies -1204.920537 Eh
Sum of electronic and thermal Free Energies -1204.992862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7428 -16.7809 -1.4004 21.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.8973 -204.8274 -144.6316 197.8959 27.9074 -10.7578

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