GENERAL INFO

Title: /Electronic_structure/DFs COF-Co_quartet_PBE0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216317
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H22CoN4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2527.24161823 Eh

Spin

S^2

S**2 before annihilation = 3.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7868 -1.7178 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9616 -161.5517 -175.3054 0.0002 -0.0000 -1.4296

JOB |

Energies

Energy Value Units
SCF Done: -2527.24161823 Eh
Zero-point correction 0.412833 Eh
Thermal correction to Energy 0.438003 Eh
Thermal correction to Enthalpy 0.438947 Eh
Thermal correction to Gibbs Free Energy 0.351318 Eh
Sum of electronic and zero-point Energies -2526.828786 Eh
Sum of electronic and thermal Energies -2526.803616 Eh
Sum of electronic and thermal Enthalpies -2526.802671 Eh
Sum of electronic and thermal Free Energies -2526.890301 Eh

Spin

S^2

S**2 before annihilation = 3.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7868 -1.7178 3.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9616 -161.5517 -175.3054 0.0002 -0.0000 -1.4296

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