GENERAL INFO

Title: /pNMe2_Bpin/PhI Cu_Phen_F_pNMe2PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42954
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C22H22BCuFN3O2
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: -1488.61246859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4952 -11.1654 0.0931 17.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.2205 -126.3153 -180.9273 91.9449 23.1470 -7.4756

JOB |

Energies

Energy Value Units
SCF Done: -1488.61246859 Eh
Zero-point correction 0.410134 Eh
Thermal correction to Energy 0.437638 Eh
Thermal correction to Enthalpy 0.438583 Eh
Thermal correction to Gibbs Free Energy 0.348951 Eh
Sum of electronic and zero-point Energies -1488.202335 Eh
Sum of electronic and thermal Energies -1488.174830 Eh
Sum of electronic and thermal Enthalpies -1488.173886 Eh
Sum of electronic and thermal Free Energies -1488.263517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4952 -11.1654 0.0931 17.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.2204 -126.3153 -180.9273 91.9448 23.1471 -7.4756

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