GENERAL INFO

Title: /pMe_Bpin/PhI TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42991
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C21H19BCuFN2O2
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: -1393.92940572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4614 4.6316 -5.8921 12.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6090 -95.8161 -212.4872 -32.2531 -33.3885 6.0335

JOB |

Energies

Energy Value Units
SCF Done: -1393.92940572 Eh
Zero-point correction 0.363285 Eh
Thermal correction to Energy 0.388102 Eh
Thermal correction to Enthalpy 0.389046 Eh
Thermal correction to Gibbs Free Energy 0.304738 Eh
Sum of electronic and zero-point Energies -1393.566121 Eh
Sum of electronic and thermal Energies -1393.541303 Eh
Sum of electronic and thermal Enthalpies -1393.540359 Eh
Sum of electronic and thermal Free Energies -1393.624668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4614 4.6316 -5.8921 12.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6090 -95.8161 -212.4872 -32.2531 -33.3885 6.0335

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