GENERAL INFO

Title: /1Fe_E_NO2/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194468
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: 2 6

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: -1246.99107877 Eh

Spin

S^2

S**2 before annihilation = 8.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8584 -4.5393 -0.4475 14.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7721 -110.6685 -118.6088 14.4202 4.3613 -9.8303

JOB |

Energies

Energy Value Units
SCF Done: -1246.99107877 Eh
Zero-point correction 0.423135 Eh
Thermal correction to Energy 0.447557 Eh
Thermal correction to Enthalpy 0.448502 Eh
Thermal correction to Gibbs Free Energy 0.370497 Eh
Sum of electronic and zero-point Energies -1246.567944 Eh
Sum of electronic and thermal Energies -1246.543521 Eh
Sum of electronic and thermal Enthalpies -1246.542577 Eh
Sum of electronic and thermal Free Energies -1246.620582 Eh

Spin

S^2

S**2 before annihilation = 8.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8584 -4.5393 -0.4475 14.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7720 -110.6684 -118.6088 14.4203 4.3613 -9.8303

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