GENERAL INFO

Title: /2Fe/Eoh_oh/LS 2Fe_Eoh-oh-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194539
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H30FeN4O2
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: -1272.94166821 Eh

Spin

S^2

S**2 before annihilation = 2.0460

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 3.9755 1.7412 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7792 -143.3568 -123.3667 -6.8711 -3.9622 -1.3770

JOB |

Energies

Energy Value Units
SCF Done: -1272.94166821 Eh
Zero-point correction 0.492720 Eh
Thermal correction to Energy 0.517380 Eh
Thermal correction to Enthalpy 0.518324 Eh
Thermal correction to Gibbs Free Energy 0.441402 Eh
Sum of electronic and zero-point Energies -1272.448949 Eh
Sum of electronic and thermal Energies -1272.424288 Eh
Sum of electronic and thermal Enthalpies -1272.423344 Eh
Sum of electronic and thermal Free Energies -1272.500266 Eh

Spin

S^2

S**2 before annihilation = 2.0460

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 3.9755 1.7412 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7792 -143.3568 -123.3667 -6.8711 -3.9622 -1.3770

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