GENERAL INFO

Title: /CoFeII LS_Co(II)-vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -3577.11296712 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-71.9010 0.0235 2.4605 71.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9090 -144.5367 -177.5905 -0.1020 -1.3887 0.2768

JOB |

Energies

Energy Value Units
SCF Done: -3577.11296712 Eh
Zero-point correction 0.104128 Eh
Thermal correction to Energy 0.121170 Eh
Thermal correction to Enthalpy 0.122114 Eh
Thermal correction to Gibbs Free Energy 0.059455 Eh
Sum of electronic and zero-point Energies -3577.008839 Eh
Sum of electronic and thermal Energies -3576.991797 Eh
Sum of electronic and thermal Enthalpies -3576.990853 Eh
Sum of electronic and thermal Free Energies -3577.053512 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-71.9010 0.0235 2.4606 71.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9089 -144.5366 -177.5905 -0.1020 -1.3887 0.2767

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