GENERAL INFO

Title: /Cluster_(O) HS_Co-O_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10O
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 8

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: -3651.78633160 Eh
Zero-point correction 0.103703 Eh
Thermal correction to Energy 0.124701 Eh
Thermal correction to Enthalpy 0.125646 Eh
Thermal correction to Gibbs Free Energy 0.051816 Eh
Sum of electronic and zero-point Energies -3651.682628 Eh
Sum of electronic and thermal Energies -3651.661630 Eh
Sum of electronic and thermal Enthalpies -3651.660686 Eh
Sum of electronic and thermal Free Energies -3651.734516 Eh

Spin

S^2

S**2 before annihilation = 15.8077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-49.3410 0.0610 5.6169 49.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9331 -116.9873 -154.4538 0.1777 -12.4925 -0.2363

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