GENERAL INFO

Title: /Cluster_(O) IS_Co-OOH_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36168
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 5

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: -3727.57156119 Eh
Zero-point correction 0.120517 Eh
Thermal correction to Energy 0.141064 Eh
Thermal correction to Enthalpy 0.142008 Eh
Thermal correction to Gibbs Free Energy 0.070905 Eh
Sum of electronic and zero-point Energies -3727.451044 Eh
Sum of electronic and thermal Energies -3727.430497 Eh
Sum of electronic and thermal Enthalpies -3727.429553 Eh
Sum of electronic and thermal Free Energies -3727.500656 Eh

Spin

S^2

S**2 before annihilation = 6.0442

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.6282 4.8811 -3.7108 52.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2244 -147.5316 -130.9492 -4.7824 9.2614 14.2626

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