GENERAL INFO

Title: 59-TpiPr2Cu-NCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116476
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C29H49BCuN7
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: -1740.44244276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5042 0.3145 -0.0555 6.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7782 -236.0010 -235.2459 0.9412 1.7458 0.3169

JOB |

Energies

Energy Value Units
SCF Done: -1740.44244276 Eh
Zero-point correction 0.754937 Eh
Thermal correction to Energy 0.799972 Eh
Thermal correction to Enthalpy 0.800916 Eh
Thermal correction to Gibbs Free Energy 0.674783 Eh
Sum of electronic and zero-point Energies -1739.687506 Eh
Sum of electronic and thermal Energies -1739.642471 Eh
Sum of electronic and thermal Enthalpies -1739.641526 Eh
Sum of electronic and thermal Free Energies -1739.767660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5042 0.3145 -0.0555 6.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7784 -236.0012 -235.2460 0.9412 1.7458 0.3169

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