GENERAL INFO

Title: 49-TpMsCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116464
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C36H40BCuN6
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: -1946.98627665 Eh
Zero-point correction 0.689730 Eh
Thermal correction to Energy 0.734011 Eh
Thermal correction to Enthalpy 0.734955 Eh
Thermal correction to Gibbs Free Energy 0.605612 Eh
Sum of electronic and zero-point Energies -1946.296547 Eh
Sum of electronic and thermal Energies -1946.252265 Eh
Sum of electronic and thermal Enthalpies -1946.251321 Eh
Sum of electronic and thermal Free Energies -1946.380665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0558 1.1327 1.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4545 -249.7991 -236.1423 -0.5927 -0.1886 -0.1812

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