GENERAL INFO

Title: /Ph_Bpin/PhI Cu_phen_PhPh_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43021
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18CuIN2
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: -1243.89672309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8852 -10.9872 1.6925 17.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3827 -169.2225 -185.4181 -7.4170 5.2247 31.6259

JOB |

Energies

Energy Value Units
SCF Done: -1243.89672310 Eh
Zero-point correction 0.356712 Eh
Thermal correction to Energy 0.381014 Eh
Thermal correction to Enthalpy 0.381958 Eh
Thermal correction to Gibbs Free Energy 0.297561 Eh
Sum of electronic and zero-point Energies -1243.540011 Eh
Sum of electronic and thermal Energies -1243.515709 Eh
Sum of electronic and thermal Enthalpies -1243.514765 Eh
Sum of electronic and thermal Free Energies -1243.599162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8852 -10.9872 1.6925 17.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3827 -169.2225 -185.4181 -7.4170 5.2247 31.6259

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