GENERAL INFO

Title: /PBE0 PBE0_cat-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228176
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C17H18CoN3O2
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: -1118.03194683 Eh
Zero-point correction 0.327943 Eh
Thermal correction to Energy 0.350424 Eh
Thermal correction to Enthalpy 0.351368 Eh
Thermal correction to Gibbs Free Energy 0.273788 Eh
Sum of electronic and zero-point Energies -1117.704004 Eh
Sum of electronic and thermal Energies -1117.681523 Eh
Sum of electronic and thermal Enthalpies -1117.680578 Eh
Sum of electronic and thermal Free Energies -1117.758159 Eh

Spin

S^2

S**2 before annihilation = 3.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 6.9925 -0.3006 7.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1101 -105.3376 -133.9993 -0.9873 2.3837 1.9045

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