GENERAL INFO

Title: /1Co/E_h2o_h2o_ii 1Co_H2O-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194557
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28CoN4O2
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 4

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: -1064.73977022 Eh

Spin

S^2

S**2 before annihilation = 3.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2386 1.6829 -2.4008 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8790 -94.6333 -101.6635 5.1399 11.9113 -0.8196

JOB |

Energies

Energy Value Units
SCF Done: -1064.73977022 Eh
Zero-point correction 0.432248 Eh
Thermal correction to Energy 0.455183 Eh
Thermal correction to Enthalpy 0.456128 Eh
Thermal correction to Gibbs Free Energy 0.383054 Eh
Sum of electronic and zero-point Energies -1064.307522 Eh
Sum of electronic and thermal Energies -1064.284587 Eh
Sum of electronic and thermal Enthalpies -1064.283643 Eh
Sum of electronic and thermal Free Energies -1064.356716 Eh

Spin

S^2

S**2 before annihilation = 3.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2386 1.6829 -2.4008 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8790 -94.6333 -101.6635 5.1399 11.9113 -0.8196

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