GENERAL INFO

Title: /CoFeII HS_Co(I)-vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59916
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 4

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: -3577.11436472 Eh

Spin

S^2

S**2 before annihilation = 3.8143

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.0659 0.1374 2.8679 54.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9260 -148.3846 -174.0666 -0.5334 -3.5879 0.7926

JOB |

Energies

Energy Value Units
SCF Done: -3577.11436472 Eh
Zero-point correction 0.100935 Eh
Thermal correction to Energy 0.119786 Eh
Thermal correction to Enthalpy 0.120730 Eh
Thermal correction to Gibbs Free Energy 0.052649 Eh
Sum of electronic and zero-point Energies -3577.013430 Eh
Sum of electronic and thermal Energies -3576.994579 Eh
Sum of electronic and thermal Enthalpies -3576.993635 Eh
Sum of electronic and thermal Free Energies -3577.061715 Eh

Spin

S^2

S**2 before annihilation = 3.8143

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-54.0658 0.1374 2.8680 54.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9260 -148.3846 -174.0665 -0.5334 -3.5879 0.7926

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