GENERAL INFO

Title: /1Fe_E_NO2/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194478
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FeN5O4
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: 3 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: -1246.76424781 Eh

Spin

S^2

S**2 before annihilation = 6.1631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2949 -3.9529 0.4195 19.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8269 -90.8115 -102.6361 11.3590 1.9970 -3.6277

JOB |

Energies

Energy Value Units
SCF Done: -1246.76424781 Eh
Zero-point correction 0.425438 Eh
Thermal correction to Energy 0.449008 Eh
Thermal correction to Enthalpy 0.449952 Eh
Thermal correction to Gibbs Free Energy 0.373656 Eh
Sum of electronic and zero-point Energies -1246.338810 Eh
Sum of electronic and thermal Energies -1246.315240 Eh
Sum of electronic and thermal Enthalpies -1246.314296 Eh
Sum of electronic and thermal Free Energies -1246.390592 Eh

Spin

S^2

S**2 before annihilation = 6.1631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2949 -3.9529 0.4195 19.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8269 -90.8116 -102.6362 11.3590 1.9970 -3.6277

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