GENERAL INFO

Title: /PBE0 PBE0_cat-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C19H22CoN3O4
Calculation type: Single point Structure
Method(s): UPBE1PBE - 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: -1346.93436887 Eh
Zero-point correction 0.392000 Eh
Thermal correction to Energy 0.420258 Eh
Thermal correction to Enthalpy 0.421202 Eh
Thermal correction to Gibbs Free Energy 0.328975 Eh
Sum of electronic and zero-point Energies -1346.542369 Eh
Sum of electronic and thermal Energies -1346.514111 Eh
Sum of electronic and thermal Enthalpies -1346.513166 Eh
Sum of electronic and thermal Free Energies -1346.605393 Eh

Spin

S^2

S**2 before annihilation = 3.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2066 8.6009 -5.4687 10.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0022 -125.5266 -145.0443 9.7241 -7.1540 17.0751

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