GENERAL INFO

Title: /C6F5_Bpin/PhI TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43142
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C20H12BCuF6N2O2
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: -1850.75929725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9791 6.6899 -7.3517 15.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6481 -111.2148 -245.2555 -35.7650 -46.9412 -6.7423

JOB |

Energies

Energy Value Units
SCF Done: -1850.75929725 Eh
Zero-point correction 0.294537 Eh
Thermal correction to Energy 0.321908 Eh
Thermal correction to Enthalpy 0.322852 Eh
Thermal correction to Gibbs Free Energy 0.233533 Eh
Sum of electronic and zero-point Energies -1850.464761 Eh
Sum of electronic and thermal Energies -1850.437390 Eh
Sum of electronic and thermal Enthalpies -1850.436445 Eh
Sum of electronic and thermal Free Energies -1850.525764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9791 6.6899 -7.3517 15.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6480 -111.2147 -245.2555 -35.7650 -46.9412 -6.7423

Report data Creative Commons License
This HTML file Creative Commons License