GENERAL INFO

Title: /1Co/E_h2o_o_iv/HS 1Co_O-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194555
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26CoN4O2
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 6

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: -1063.40626300 Eh

Spin

S^2

S**2 before annihilation = 8.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 5.7305 3.8478 7.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8945 -93.1844 -108.5837 -4.9480 3.3920 -8.7841

JOB |

Energies

Energy Value Units
SCF Done: -1063.40626300 Eh
Zero-point correction 0.410569 Eh
Thermal correction to Energy 0.431948 Eh
Thermal correction to Enthalpy 0.432892 Eh
Thermal correction to Gibbs Free Energy 0.362297 Eh
Sum of electronic and zero-point Energies -1062.995694 Eh
Sum of electronic and thermal Energies -1062.974315 Eh
Sum of electronic and thermal Enthalpies -1062.973371 Eh
Sum of electronic and thermal Free Energies -1063.043966 Eh

Spin

S^2

S**2 before annihilation = 8.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 5.7305 3.8478 7.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8945 -93.1844 -108.5837 -4.9480 3.3920 -8.7841

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