GENERAL INFO

Title: /4Fe/E_h2o_h2o_ii Fe-4-water-HSbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194518
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H26FeN4O2
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 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: -1118.14993449 Eh
Zero-point correction 0.416867 Eh
Thermal correction to Energy 0.441885 Eh
Thermal correction to Enthalpy 0.442829 Eh
Thermal correction to Gibbs Free Energy 0.363457 Eh
Sum of electronic and zero-point Energies -1117.733067 Eh
Sum of electronic and thermal Energies -1117.708050 Eh
Sum of electronic and thermal Enthalpies -1117.707105 Eh
Sum of electronic and thermal Free Energies -1117.786478 Eh

Spin

S^2

S**2 before annihilation = 6.0074

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4727 -2.9556 3.5234 5.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1079 -109.0121 -97.1575 7.7006 -4.8718 -6.4978

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