GENERAL INFO

Title: 60-TpiPr2Cu-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116477
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C32H57BCuN7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.57427477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5607 -0.3103 1.0716 6.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1523 -253.8254 -256.8697 1.9113 4.8617 -1.5282

JOB |

Energies

Energy Value Units
SCF Done: -1859.57427477 Eh
Zero-point correction 0.865504 Eh
Thermal correction to Energy 0.914122 Eh
Thermal correction to Enthalpy 0.915066 Eh
Thermal correction to Gibbs Free Energy 0.780987 Eh
Sum of electronic and zero-point Energies -1858.708771 Eh
Sum of electronic and thermal Energies -1858.660153 Eh
Sum of electronic and thermal Enthalpies -1858.659209 Eh
Sum of electronic and thermal Free Energies -1858.793288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5607 -0.3103 1.0716 6.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1521 -253.8251 -256.8695 1.9113 4.8617 -1.5281

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