GENERAL INFO

Title: /pNO2Ph_Bpin/PhI TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42908
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H16BCuFN3O4
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: -1559.11985922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8328 2.1673 -6.0539 18.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7882 -125.3670 -221.8948 -80.5821 -57.5893 -5.6445

JOB |

Energies

Energy Value Units
SCF Done: -1559.11985922 Eh
Zero-point correction 0.338365 Eh
Thermal correction to Energy 0.363796 Eh
Thermal correction to Enthalpy 0.364740 Eh
Thermal correction to Gibbs Free Energy 0.278872 Eh
Sum of electronic and zero-point Energies -1558.781494 Eh
Sum of electronic and thermal Energies -1558.756064 Eh
Sum of electronic and thermal Enthalpies -1558.755119 Eh
Sum of electronic and thermal Free Energies -1558.840987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8328 2.1673 -6.0539 18.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7882 -125.3670 -221.8948 -80.5821 -57.5894 -5.6445

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