GENERAL INFO

Title: /1Fe_E_NO2/Eoh_oh/LS 1Fe_OHOH-LS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194472
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FeN5O4
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: -1246.35394528 Eh

Spin

S^2

S**2 before annihilation = 2.0480

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1720 -1.9288 -4.0354 13.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9578 -111.9654 -117.4353 4.6638 10.3929 3.0868

JOB |

Energies

Energy Value Units
SCF Done: -1246.35394528 Eh
Zero-point correction 0.414472 Eh
Thermal correction to Energy 0.437020 Eh
Thermal correction to Enthalpy 0.437964 Eh
Thermal correction to Gibbs Free Energy 0.364590 Eh
Sum of electronic and zero-point Energies -1245.939473 Eh
Sum of electronic and thermal Energies -1245.916925 Eh
Sum of electronic and thermal Enthalpies -1245.915981 Eh
Sum of electronic and thermal Free Energies -1245.989355 Eh

Spin

S^2

S**2 before annihilation = 2.0480

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1720 -1.9288 -4.0354 13.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9578 -111.9654 -117.4353 4.6638 10.3929 3.0868

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