GENERAL INFO

Title: 50-TpMsCu-NCMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116465
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C38H43BCuN7
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: -2079.79209932 Eh
Zero-point correction 0.736624 Eh
Thermal correction to Energy 0.785810 Eh
Thermal correction to Enthalpy 0.786754 Eh
Thermal correction to Gibbs Free Energy 0.648008 Eh
Sum of electronic and zero-point Energies -2079.055475 Eh
Sum of electronic and thermal Energies -2079.006289 Eh
Sum of electronic and thermal Enthalpies -2079.005345 Eh
Sum of electronic and thermal Free Energies -2079.144091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5733 -0.7935 6.3118 6.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0608 -271.4693 -236.5123 -1.4721 10.4055 -3.2961

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