GENERAL INFO

Title: 57-TpMe2Cu-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116474
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H33BCuN7
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: -1387.73130425 Eh
Zero-point correction 0.523012 Eh
Thermal correction to Energy 0.556300 Eh
Thermal correction to Enthalpy 0.557245 Eh
Thermal correction to Gibbs Free Energy 0.455894 Eh
Sum of electronic and zero-point Energies -1387.208292 Eh
Sum of electronic and thermal Energies -1387.175004 Eh
Sum of electronic and thermal Enthalpies -1387.174060 Eh
Sum of electronic and thermal Free Energies -1387.275410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4812 0.2843 -0.7376 6.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5814 -171.7921 -175.3604 -0.3057 -6.8245 -0.9818

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