GENERAL INFO

Title: /Electronic_structure COF-Co_doublet_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216314
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H22CoN4
Calculation type: Single point Minimum
Method(s): UM06L
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: -2528.58790615 Eh
Zero-point correction 0.409741 Eh
Thermal correction to Energy 0.434904 Eh
Thermal correction to Enthalpy 0.435848 Eh
Thermal correction to Gibbs Free Energy 0.349440 Eh
Sum of electronic and zero-point Energies -2528.178991 Eh
Sum of electronic and thermal Energies -2528.153828 Eh
Sum of electronic and thermal Enthalpies -2528.152884 Eh
Sum of electronic and thermal Free Energies -2528.239292 Eh

Spin

S^2

S**2 before annihilation = 1.7981

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 2.1736 -1.1747 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6335 -163.6064 -176.9559 -0.0570 0.0140 1.0561

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