GENERAL INFO

Title: /pMe_Bpin/PhI Cu_Phen_pMePhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42993
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H20CuIN2
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: -1283.21915249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4383 -10.9421 2.3382 18.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0592 -164.8216 -197.6360 -8.5672 6.6254 24.3228

JOB |

Energies

Energy Value Units
SCF Done: -1283.21915249 Eh
Zero-point correction 0.384115 Eh
Thermal correction to Energy 0.410318 Eh
Thermal correction to Enthalpy 0.411262 Eh
Thermal correction to Gibbs Free Energy 0.321697 Eh
Sum of electronic and zero-point Energies -1282.835038 Eh
Sum of electronic and thermal Energies -1282.808834 Eh
Sum of electronic and thermal Enthalpies -1282.807890 Eh
Sum of electronic and thermal Free Energies -1282.897456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4384 -10.9421 2.3382 18.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0591 -164.8215 -197.6360 -8.5672 6.6254 24.3229

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