GENERAL INFO

Title: /2Fe/E_oh_h2o_iv/HS 2FeIV_Eoh-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194542
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H31FeN4O2
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: 3 5

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: -1273.35997806 Eh

Spin

S^2

S**2 before annihilation = 6.1381

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1935 -4.2967 1.6245 4.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3043 -113.4979 -107.9263 3.2981 -5.6318 -4.7046

JOB |

Energies

Energy Value Units
SCF Done: -1273.35997806 Eh
Zero-point correction 0.502177 Eh
Thermal correction to Energy 0.528612 Eh
Thermal correction to Enthalpy 0.529556 Eh
Thermal correction to Gibbs Free Energy 0.447522 Eh
Sum of electronic and zero-point Energies -1272.857801 Eh
Sum of electronic and thermal Energies -1272.831366 Eh
Sum of electronic and thermal Enthalpies -1272.830422 Eh
Sum of electronic and thermal Free Energies -1272.912456 Eh

Spin

S^2

S**2 before annihilation = 6.1381

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1935 -4.2967 1.6245 4.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3044 -113.4979 -107.9264 3.2980 -5.6318 -4.7046

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