GENERAL INFO

Title: /Cluster_(O) IS_Co-O_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10O
Calculation type: Single point Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

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: -3651.81877800 Eh
Zero-point correction 0.106094 Eh
Thermal correction to Energy 0.125834 Eh
Thermal correction to Enthalpy 0.126778 Eh
Thermal correction to Gibbs Free Energy 0.057045 Eh
Sum of electronic and zero-point Energies -3651.712684 Eh
Sum of electronic and thermal Energies -3651.692944 Eh
Sum of electronic and thermal Enthalpies -3651.692000 Eh
Sum of electronic and thermal Free Energies -3651.761733 Eh

Spin

S^2

S**2 before annihilation = 8.8034

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.6245 0.1786 4.9614 50.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9694 -118.2828 -150.5574 0.1991 -7.9340 -0.6854

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