GENERAL INFO

Title: /1Co/E_h2o_o_iv/LS 1Co_O-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194556
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 2

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: -1063.44169304 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 6.4973 4.2348 8.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7908 -92.9511 -101.0318 -3.2395 1.8314 -10.3977

JOB |

Energies

Energy Value Units
SCF Done: -1063.44169304 Eh
Zero-point correction 0.414796 Eh
Thermal correction to Energy 0.434608 Eh
Thermal correction to Enthalpy 0.435552 Eh
Thermal correction to Gibbs Free Energy 0.369789 Eh
Sum of electronic and zero-point Energies -1063.026897 Eh
Sum of electronic and thermal Energies -1063.007085 Eh
Sum of electronic and thermal Enthalpies -1063.006141 Eh
Sum of electronic and thermal Free Energies -1063.071904 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 6.4973 4.2348 8.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7908 -92.9511 -101.0318 -3.2395 1.8315 -10.3977

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