GENERAL INFO

Title: /1Co/E_o_oh_v/HS 1Co_OHO-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194558
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25CoN4O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 5

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1062.75742351 Eh

Spin

S^2

S**2 before annihilation = 6.0502

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 -0.4906 9.0368 9.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3558 -84.8308 -117.9023 -0.6679 1.4966 1.7952

JOB |

Energies

Energy Value Units
SCF Done: -1062.75742351 Eh
Zero-point correction 0.400251 Eh
Thermal correction to Energy 0.420203 Eh
Thermal correction to Enthalpy 0.421148 Eh
Thermal correction to Gibbs Free Energy 0.354001 Eh
Sum of electronic and zero-point Energies -1062.357173 Eh
Sum of electronic and thermal Energies -1062.337220 Eh
Sum of electronic and thermal Enthalpies -1062.336276 Eh
Sum of electronic and thermal Free Energies -1062.403422 Eh

Spin

S^2

S**2 before annihilation = 6.0502

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 -0.4906 9.0368 9.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3558 -84.8308 -117.9023 -0.6679 1.4966 1.7952

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