GENERAL INFO

Title: /3Fe/E_oh_h2o_iv/LS 3FeIV_OH-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194532
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H29FeN4O2
Calculation type: Geometry optimization TS
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 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: -1272.15661041 Eh

Spin

S^2

S**2 before annihilation = 2.0707

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0768 -3.2755 -1.6813 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8528 -100.3202 -112.9083 6.0492 -6.8788 3.0964

JOB |

Energies

Energy Value Units
SCF Done: -1272.15661041 Eh
Zero-point correction 0.484551 Eh
Thermal correction to Energy 0.508501 Eh
Thermal correction to Enthalpy 0.509445 Eh
Thermal correction to Gibbs Free Energy 0.433599 Eh
Sum of electronic and zero-point Energies -1271.672059 Eh
Sum of electronic and thermal Energies -1271.648109 Eh
Sum of electronic and thermal Enthalpies -1271.647165 Eh
Sum of electronic and thermal Free Energies -1271.723011 Eh

Spin

S^2

S**2 before annihilation = 2.0707

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0768 -3.2755 -1.6813 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8528 -100.3202 -112.9083 6.0492 -6.8788 3.0964

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