GENERAL INFO

Title: 55-TpMe2Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116473
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C15H22BCuN6
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1135.79570230 Eh
Zero-point correction 0.365225 Eh
Thermal correction to Energy 0.390129 Eh
Thermal correction to Enthalpy 0.391073 Eh
Thermal correction to Gibbs Free Energy 0.309307 Eh
Sum of electronic and zero-point Energies -1135.430477 Eh
Sum of electronic and thermal Energies -1135.405573 Eh
Sum of electronic and thermal Enthalpies -1135.404629 Eh
Sum of electronic and thermal Free Energies -1135.486396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 0.0435 0.2367 0.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0236 -134.3337 -121.4442 0.0364 0.2103 -0.0366

Report data Creative Commons License
This HTML file Creative Commons License