GENERAL INFO

Title: /pre-catalysts cat-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C18H18CoN3O3
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1232.62837899 Eh
Zero-point correction 0.335130 Eh
Thermal correction to Energy 0.359774 Eh
Thermal correction to Enthalpy 0.360719 Eh
Thermal correction to Gibbs Free Energy 0.276634 Eh
Sum of electronic and zero-point Energies -1232.293249 Eh
Sum of electronic and thermal Energies -1232.268605 Eh
Sum of electronic and thermal Enthalpies -1232.267660 Eh
Sum of electronic and thermal Free Energies -1232.351745 Eh

Spin

S^2

S**2 before annihilation = 3.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 -7.7331 3.3958 8.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8837 -103.3053 -144.7034 -1.0715 -2.7179 6.3760

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