GENERAL INFO

Title: /4Fe/Eoh_oh Fe4-OHOH-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194517
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C16H24FeN4O2
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: -1116.87294131 Eh

Spin

S^2

S**2 before annihilation = 2.0399

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 0.1752 5.2391 5.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8869 -107.8992 -108.5822 -2.3050 3.4659 0.6128

JOB |

Energies

Energy Value Units
SCF Done: -1116.87294131 Eh
Zero-point correction 0.398966 Eh
Thermal correction to Energy 0.420383 Eh
Thermal correction to Enthalpy 0.421327 Eh
Thermal correction to Gibbs Free Energy 0.350469 Eh
Sum of electronic and zero-point Energies -1116.473975 Eh
Sum of electronic and thermal Energies -1116.452558 Eh
Sum of electronic and thermal Enthalpies -1116.451614 Eh
Sum of electronic and thermal Free Energies -1116.522473 Eh

Spin

S^2

S**2 before annihilation = 2.0399

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 0.1752 5.2391 5.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8869 -107.8992 -108.5822 -2.3050 3.4659 0.6128

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