GENERAL INFO

Title: /Electronic_structure/DFs COF-Co_doublet_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H22CoN4
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2528.85526859 Eh
Zero-point correction 0.410248 Eh
Thermal correction to Energy 0.435291 Eh
Thermal correction to Enthalpy 0.436235 Eh
Thermal correction to Gibbs Free Energy 0.349692 Eh
Sum of electronic and zero-point Energies -2528.445021 Eh
Sum of electronic and thermal Energies -2528.419978 Eh
Sum of electronic and thermal Enthalpies -2528.419034 Eh
Sum of electronic and thermal Free Energies -2528.505577 Eh

Spin

S^2

S**2 before annihilation = 1.8224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2585 -0.7460 1.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4674 -168.4136 -177.5974 -0.0000 -0.0001 -0.1497

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