GENERAL INFO

Title: /Cluster_(R) HS_Co-OOH_Cluster_(R)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O2
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: -1 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: -3727.77169252 Eh
Zero-point correction 0.119254 Eh
Thermal correction to Energy 0.140904 Eh
Thermal correction to Enthalpy 0.141848 Eh
Thermal correction to Gibbs Free Energy 0.066802 Eh
Sum of electronic and zero-point Energies -3727.652439 Eh
Sum of electronic and thermal Energies -3727.630789 Eh
Sum of electronic and thermal Enthalpies -3727.629845 Eh
Sum of electronic and thermal Free Energies -3727.704890 Eh

Spin

S^2

S**2 before annihilation = 8.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-62.2218 1.7089 -1.5995 62.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5731 -142.3320 -148.8744 -4.5570 4.5486 5.9356

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