GENERAL INFO

Title: /Cluster_(O) IS_Co-OH_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
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: -3652.47443796 Eh
Zero-point correction 0.116428 Eh
Thermal correction to Energy 0.136938 Eh
Thermal correction to Enthalpy 0.137882 Eh
Thermal correction to Gibbs Free Energy 0.066154 Eh
Sum of electronic and zero-point Energies -3652.358010 Eh
Sum of electronic and thermal Energies -3652.337500 Eh
Sum of electronic and thermal Enthalpies -3652.336556 Eh
Sum of electronic and thermal Free Energies -3652.408284 Eh

Spin

S^2

S**2 before annihilation = 6.0536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.5349 -0.3142 3.1203 52.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2387 -122.8341 -147.5018 0.2801 0.5096 0.3313

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