GENERAL INFO

Title: /1Co/E_oh_h2o_iii 1Co_h2o_oh_III-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194562
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27CoN4O2
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 1

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: -1064.11472477 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5308 -1.7977 4.9031 5.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4006 -87.7006 -108.5469 -5.3883 1.5772 8.8247

JOB |

Energies

Energy Value Units
SCF Done: -1064.11472477 Eh
Zero-point correction 0.425861 Eh
Thermal correction to Energy 0.446162 Eh
Thermal correction to Enthalpy 0.447106 Eh
Thermal correction to Gibbs Free Energy 0.380729 Eh
Sum of electronic and zero-point Energies -1063.688863 Eh
Sum of electronic and thermal Energies -1063.668563 Eh
Sum of electronic and thermal Enthalpies -1063.667619 Eh
Sum of electronic and thermal Free Energies -1063.733996 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5308 -1.7977 4.9031 5.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4007 -87.7006 -108.5469 -5.3883 1.5772 8.8247

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