GENERAL INFO

Title: /Cluster_(O) LS_Co-vac_Cluster_(O)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10
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 2

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: -3576.76254615 Eh
Zero-point correction 0.103414 Eh
Thermal correction to Energy 0.121324 Eh
Thermal correction to Enthalpy 0.122268 Eh
Thermal correction to Gibbs Free Energy 0.057817 Eh
Sum of electronic and zero-point Energies -3576.659132 Eh
Sum of electronic and thermal Energies -3576.641222 Eh
Sum of electronic and thermal Enthalpies -3576.640278 Eh
Sum of electronic and thermal Free Energies -3576.704729 Eh

Spin

S^2

S**2 before annihilation = 1.7885

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-50.5663 -0.0679 2.1270 50.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9132 -114.0585 -148.0923 -0.2806 -1.2652 1.3208

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