GENERAL INFO

Title: /1Co/E_oh_h2o_iv 1Co_h2o_oh_IV-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194561
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: 3 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: -1063.88586208 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0806 0.1335 1.3174 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9714 -69.0084 -91.3720 -1.1543 -2.7213 5.1903

JOB |

Energies

Energy Value Units
SCF Done: -1063.88586208 Eh
Zero-point correction 0.427807 Eh
Thermal correction to Energy 0.447722 Eh
Thermal correction to Enthalpy 0.448666 Eh
Thermal correction to Gibbs Free Energy 0.382756 Eh
Sum of electronic and zero-point Energies -1063.458056 Eh
Sum of electronic and thermal Energies -1063.438140 Eh
Sum of electronic and thermal Enthalpies -1063.437196 Eh
Sum of electronic and thermal Free Energies -1063.503106 Eh

Spin

S^2

S**2 before annihilation = 0.7833

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0806 0.1335 1.3174 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9715 -69.0084 -91.3721 -1.1543 -2.7213 5.1903

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