GENERAL INFO

Title: /1Co/E_h2o_oh_iii/LS 1Co_OH-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194550
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: -1064.11459550 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 4.0818 4.3514 6.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5015 -92.8972 -104.6997 -7.4873 -0.7328 -4.8847

JOB |

Energies

Energy Value Units
SCF Done: -1064.11459550 Eh
Zero-point correction 0.425634 Eh
Thermal correction to Energy 0.445796 Eh
Thermal correction to Enthalpy 0.446740 Eh
Thermal correction to Gibbs Free Energy 0.381019 Eh
Sum of electronic and zero-point Energies -1063.688962 Eh
Sum of electronic and thermal Energies -1063.668800 Eh
Sum of electronic and thermal Enthalpies -1063.667856 Eh
Sum of electronic and thermal Free Energies -1063.733576 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 4.0818 4.3514 6.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5015 -92.8972 -104.6997 -7.4873 -0.7328 -4.8847

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