GENERAL INFO

Title: /pF_Bpin/PhI Cu_Phen_F_pFPhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43054
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H16BCuF2N2O2
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: -1453.86685682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5482 -6.8611 -1.2414 14.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8182 -130.6706 -170.4813 55.1582 28.9736 8.3304

JOB |

Energies

Energy Value Units
SCF Done: -1453.86685682 Eh
Zero-point correction 0.328438 Eh
Thermal correction to Energy 0.352426 Eh
Thermal correction to Enthalpy 0.353370 Eh
Thermal correction to Gibbs Free Energy 0.271255 Eh
Sum of electronic and zero-point Energies -1453.538419 Eh
Sum of electronic and thermal Energies -1453.514431 Eh
Sum of electronic and thermal Enthalpies -1453.513487 Eh
Sum of electronic and thermal Free Energies -1453.595602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5482 -6.8611 -1.2414 14.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.8180 -130.6706 -170.4813 55.1583 28.9736 8.3304

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