GENERAL INFO

Title: /Cluster_(O) HS_Co-vac_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10
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 6

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: -3576.75552129 Eh
Zero-point correction 0.102275 Eh
Thermal correction to Energy 0.121235 Eh
Thermal correction to Enthalpy 0.122179 Eh
Thermal correction to Gibbs Free Energy 0.053692 Eh
Sum of electronic and zero-point Energies -3576.653246 Eh
Sum of electronic and thermal Energies -3576.634286 Eh
Sum of electronic and thermal Enthalpies -3576.633342 Eh
Sum of electronic and thermal Free Energies -3576.701829 Eh

Spin

S^2

S**2 before annihilation = 8.7904

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-51.3204 -0.5078 2.9392 51.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8606 -116.9545 -147.2758 0.2233 -4.5956 4.2552

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