GENERAL INFO

Title: /1Fe_E_NO2/Eoh_oh/HS 1Fe_OHOH-HS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194471
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 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: -1246.27071030 Eh

Spin

S^2

S**2 before annihilation = 6.0673

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2211 -2.0254 -4.2731 12.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2331 -111.4430 -118.8227 4.4188 10.1564 4.0099

JOB |

Energies

Energy Value Units
SCF Done: -1246.27071030 Eh
Zero-point correction 0.411456 Eh
Thermal correction to Energy 0.434569 Eh
Thermal correction to Enthalpy 0.435513 Eh
Thermal correction to Gibbs Free Energy 0.361232 Eh
Sum of electronic and zero-point Energies -1245.859254 Eh
Sum of electronic and thermal Energies -1245.836141 Eh
Sum of electronic and thermal Enthalpies -1245.835197 Eh
Sum of electronic and thermal Free Energies -1245.909479 Eh

Spin

S^2

S**2 before annihilation = 6.0673

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2211 -2.0254 -4.2731 12.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2331 -111.4429 -118.8227 4.4187 10.1564 4.0099

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