GENERAL INFO

Title: /Ph_Bpin/PhI TMTS_PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43018
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H17BCuFN2O2
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: -1354.60912277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9794 4.5552 -5.9866 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5886 -90.0032 -206.3984 -34.5072 -35.5887 5.5332

JOB |

Energies

Energy Value Units
SCF Done: -1354.60912277 Eh
Zero-point correction 0.335764 Eh
Thermal correction to Energy 0.358716 Eh
Thermal correction to Enthalpy 0.359661 Eh
Thermal correction to Gibbs Free Energy 0.280231 Eh
Sum of electronic and zero-point Energies -1354.273359 Eh
Sum of electronic and thermal Energies -1354.250406 Eh
Sum of electronic and thermal Enthalpies -1354.249462 Eh
Sum of electronic and thermal Free Energies -1354.328892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9794 4.5552 -5.9866 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5886 -90.0032 -206.3984 -34.5072 -35.5887 5.5332

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