GENERAL INFO

Title: 56-TpMe2Cu-NCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116481
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C17H25BCuN7
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: -1268.59481805 Eh
Zero-point correction 0.411855 Eh
Thermal correction to Energy 0.442038 Eh
Thermal correction to Enthalpy 0.442982 Eh
Thermal correction to Gibbs Free Energy 0.346080 Eh
Sum of electronic and zero-point Energies -1268.182963 Eh
Sum of electronic and thermal Energies -1268.152780 Eh
Sum of electronic and thermal Enthalpies -1268.151836 Eh
Sum of electronic and thermal Free Energies -1268.248738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3160 -0.0889 0.0948 6.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8078 -153.4051 -153.6790 0.1721 -0.0700 0.1035

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