GENERAL INFO

Title: /Electronic_structure/DFs COF-Co_quartet_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216320
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2527.14993689 Eh

Spin

S^2

S**2 before annihilation = 3.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.5366 -0.3966 0.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0128 -172.2553 -176.5487 0.0001 -0.0001 4.7876

JOB |

Energies

Energy Value Units
SCF Done: -2527.14993689 Eh
Zero-point correction 0.398880 Eh
Thermal correction to Energy 0.424721 Eh
Thermal correction to Enthalpy 0.425665 Eh
Thermal correction to Gibbs Free Energy 0.336833 Eh
Sum of electronic and zero-point Energies -2526.751057 Eh
Sum of electronic and thermal Energies -2526.725216 Eh
Sum of electronic and thermal Enthalpies -2526.724272 Eh
Sum of electronic and thermal Free Energies -2526.813103 Eh

Spin

S^2

S**2 before annihilation = 3.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.5366 -0.3966 0.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0128 -172.2553 -176.5487 0.0001 -0.0001 4.7876

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