GENERAL INFO

Title: /Cluster_(O) LS_Co-H2O_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H6CoFeN10O
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 4

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: -3653.14586883 Eh
Zero-point correction 0.128454 Eh
Thermal correction to Energy 0.149137 Eh
Thermal correction to Enthalpy 0.150082 Eh
Thermal correction to Gibbs Free Energy 0.079421 Eh
Sum of electronic and zero-point Energies -3653.017415 Eh
Sum of electronic and thermal Energies -3652.996731 Eh
Sum of electronic and thermal Enthalpies -3652.995787 Eh
Sum of electronic and thermal Free Energies -3653.066448 Eh

Spin

S^2

S**2 before annihilation = 3.7902

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-52.1463 -1.4626 1.3164 52.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0944 -121.5565 -143.6012 2.3968 2.0492 4.5673

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