GENERAL INFO

Title: /Cluster_(O) HS_Co-OOH_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36167
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: 0 7

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: -3727.56492682 Eh
Zero-point correction 0.119647 Eh
Thermal correction to Energy 0.142171 Eh
Thermal correction to Enthalpy 0.143115 Eh
Thermal correction to Gibbs Free Energy 0.066296 Eh
Sum of electronic and zero-point Energies -3727.445280 Eh
Sum of electronic and thermal Energies -3727.422756 Eh
Sum of electronic and thermal Enthalpies -3727.421812 Eh
Sum of electronic and thermal Free Energies -3727.498631 Eh

Spin

S^2

S**2 before annihilation = 12.0450

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-53.1322 4.9656 -2.5792 53.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3605 -150.0242 -129.1577 -6.0648 8.0581 8.8143

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