GENERAL INFO

Title: /Electronic_structure/DFs COF-Co_quartet_M06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216321
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H22CoN4
Calculation type: Geometry optimization Minimum
Method(s): UM06
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: -2527.84158608 Eh

Spin

S^2

S**2 before annihilation = 3.7937

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2627 -1.4025 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8914 -163.8402 -175.9420 -0.0000 -0.0002 -0.3748

JOB |

Energies

Energy Value Units
SCF Done: -2527.84158608 Eh
Zero-point correction 0.407398 Eh
Thermal correction to Energy 0.432758 Eh
Thermal correction to Enthalpy 0.433703 Eh
Thermal correction to Gibbs Free Energy 0.346084 Eh
Sum of electronic and zero-point Energies -2527.434188 Eh
Sum of electronic and thermal Energies -2527.408828 Eh
Sum of electronic and thermal Enthalpies -2527.407883 Eh
Sum of electronic and thermal Free Energies -2527.495502 Eh

Spin

S^2

S**2 before annihilation = 3.7937

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2627 -1.4025 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8914 -163.8402 -175.9420 -0.0000 -0.0002 -0.3748

Report data Creative Commons License
This HTML file Creative Commons License