GENERAL INFO

Title: /CoFeIINO HS_Co(I)-vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C9H4CoFeN10O
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: -1 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: -3614.02993344 Eh

Spin

S^2

S**2 before annihilation = 2.0346

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.8283 0.0197 -6.4225 38.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6610 -141.4346 -137.8131 -0.0672 -28.5009 0.1380

JOB |

Energies

Energy Value Units
SCF Done: -3614.02993344 Eh
Zero-point correction 0.103139 Eh
Thermal correction to Energy 0.121305 Eh
Thermal correction to Enthalpy 0.122249 Eh
Thermal correction to Gibbs Free Energy 0.055880 Eh
Sum of electronic and zero-point Energies -3613.926794 Eh
Sum of electronic and thermal Energies -3613.908629 Eh
Sum of electronic and thermal Enthalpies -3613.907684 Eh
Sum of electronic and thermal Free Energies -3613.974053 Eh

Spin

S^2

S**2 before annihilation = 2.0346

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.8283 0.0197 -6.4225 38.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6609 -141.4346 -137.8131 -0.0672 -28.5009 0.1380

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