GENERAL INFO

Title: /1Co/E_o_h2o_v 1Co_h2o_o-V-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194563
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: 3 3

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: -1063.22272272 Eh

Spin

S^2

S**2 before annihilation = 2.0377

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7024 -2.6102 3.3006 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1587 -65.8456 -97.4002 0.1756 -2.2044 9.4742

JOB |

Energies

Energy Value Units
SCF Done: -1063.22272272 Eh
Zero-point correction 0.416414 Eh
Thermal correction to Energy 0.435950 Eh
Thermal correction to Enthalpy 0.436895 Eh
Thermal correction to Gibbs Free Energy 0.371404 Eh
Sum of electronic and zero-point Energies -1062.806308 Eh
Sum of electronic and thermal Energies -1062.786772 Eh
Sum of electronic and thermal Enthalpies -1062.785828 Eh
Sum of electronic and thermal Free Energies -1062.851319 Eh

Spin

S^2

S**2 before annihilation = 2.0377

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7024 -2.6102 3.3006 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1587 -65.8456 -97.4002 0.1756 -2.2044 9.4742

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