GENERAL INFO

Title: /CoFeIII HS_Co(II)-vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59908
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: -1 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: -3576.96258555 Eh
Zero-point correction 0.102893 Eh
Thermal correction to Energy 0.121504 Eh
Thermal correction to Enthalpy 0.122448 Eh
Thermal correction to Gibbs Free Energy 0.054832 Eh
Sum of electronic and zero-point Energies -3576.859693 Eh
Sum of electronic and thermal Energies -3576.841081 Eh
Sum of electronic and thermal Enthalpies -3576.840137 Eh
Sum of electronic and thermal Free Energies -3576.907754 Eh

Spin

S^2

S**2 before annihilation = 6.0235

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-61.7163 -0.6086 2.8221 61.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3882 -131.3478 -161.1871 1.7715 -2.9426 4.5224

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