GENERAL INFO

Title: 51-TpMsCu-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116466
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C41H51BCuN7
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: -2198.93422764 Eh
Zero-point correction 0.847971 Eh
Thermal correction to Energy 0.900308 Eh
Thermal correction to Enthalpy 0.901252 Eh
Thermal correction to Gibbs Free Energy 0.759134 Eh
Sum of electronic and zero-point Energies -2198.086256 Eh
Sum of electronic and thermal Energies -2198.033920 Eh
Sum of electronic and thermal Enthalpies -2198.032976 Eh
Sum of electronic and thermal Free Energies -2198.175093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5252 4.0571 5.6779 6.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.3846 -288.7323 -270.1986 -0.6883 0.4828 12.5979

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