GENERAL INFO

Title: /CoFeII LS_Co(II)-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
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 3

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: -3652.87178900 Eh

Spin

S^2

S**2 before annihilation = 2.0305

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.9676 0.2624 6.4937 50.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7828 -149.2598 -180.9477 0.4660 15.4610 -1.5121

JOB |

Energies

Energy Value Units
SCF Done: -3652.87178900 Eh
Zero-point correction 0.116620 Eh
Thermal correction to Energy 0.136617 Eh
Thermal correction to Enthalpy 0.137561 Eh
Thermal correction to Gibbs Free Energy 0.068090 Eh
Sum of electronic and zero-point Energies -3652.755169 Eh
Sum of electronic and thermal Energies -3652.735172 Eh
Sum of electronic and thermal Enthalpies -3652.734228 Eh
Sum of electronic and thermal Free Energies -3652.803699 Eh

Spin

S^2

S**2 before annihilation = 2.0305

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.9676 0.2624 6.4937 50.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7828 -149.2598 -180.9477 0.4660 15.4610 -1.5121

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