GENERAL INFO

Title: /Cluster_(O) LS_Co-OH_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
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 3

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: -3652.49479251 Eh
Zero-point correction 0.117988 Eh
Thermal correction to Energy 0.137286 Eh
Thermal correction to Enthalpy 0.138230 Eh
Thermal correction to Gibbs Free Energy 0.070932 Eh
Sum of electronic and zero-point Energies -3652.376805 Eh
Sum of electronic and thermal Energies -3652.357506 Eh
Sum of electronic and thermal Enthalpies -3652.356562 Eh
Sum of electronic and thermal Free Energies -3652.423861 Eh

Spin

S^2

S**2 before annihilation = 2.0347

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-51.2372 1.2245 6.3437 51.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0220 -114.9127 -153.0851 -4.3927 -9.4212 -1.6216

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