GENERAL INFO

Title: /Electronic_structure/DFs COF-Co_doublet_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H22CoN4
Calculation type: Geometry optimization Minimum
Method(s): UPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2527.15710842 Eh

Spin

S^2

S**2 before annihilation = 1.2100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.2020 -0.2521 0.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5201 -169.7545 -179.5432 0.0001 0.0005 1.7626

JOB |

Energies

Energy Value Units
SCF Done: -2527.15710842 Eh
Zero-point correction 0.399000 Eh
Thermal correction to Energy 0.424765 Eh
Thermal correction to Enthalpy 0.425709 Eh
Thermal correction to Gibbs Free Energy 0.337346 Eh
Sum of electronic and zero-point Energies -2526.758109 Eh
Sum of electronic and thermal Energies -2526.732344 Eh
Sum of electronic and thermal Enthalpies -2526.731400 Eh
Sum of electronic and thermal Free Energies -2526.819763 Eh

Spin

S^2

S**2 before annihilation = 1.2100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.2020 -0.2521 0.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5201 -169.7545 -179.5432 0.0001 0.0005 1.7626

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