GENERAL INFO

Title: /4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194523
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H25FeN4O2
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

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: -1117.52081891 Eh
Zero-point correction 0.411581 Eh
Thermal correction to Energy 0.433511 Eh
Thermal correction to Enthalpy 0.434455 Eh
Thermal correction to Gibbs Free Energy 0.363220 Eh
Sum of electronic and zero-point Energies -1117.109238 Eh
Sum of electronic and thermal Energies -1117.087308 Eh
Sum of electronic and thermal Enthalpies -1117.086364 Eh
Sum of electronic and thermal Free Energies -1117.157598 Eh

Spin

S^2

S**2 before annihilation = 0.8111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5150 -4.1687 2.1478 5.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2226 -107.7984 -105.2463 1.8713 5.7797 10.9717

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