GENERAL INFO

Title: /pF_Bpin/PhI TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43048
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H16BCuF2N2O2
Calculation type: Geometry optimization TS
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: -1453.84332443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6422 3.8872 -5.8381 13.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7742 -98.3725 -207.9540 -46.3910 -40.4118 4.3745

JOB |

Energies

Energy Value Units
SCF Done: -1453.84332443 Eh
Zero-point correction 0.327528 Eh
Thermal correction to Energy 0.351313 Eh
Thermal correction to Enthalpy 0.352257 Eh
Thermal correction to Gibbs Free Energy 0.270686 Eh
Sum of electronic and zero-point Energies -1453.515797 Eh
Sum of electronic and thermal Energies -1453.492011 Eh
Sum of electronic and thermal Enthalpies -1453.491067 Eh
Sum of electronic and thermal Free Energies -1453.572638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6422 3.8872 -5.8381 13.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7743 -98.3725 -207.9540 -46.3910 -40.4118 4.3745

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