GENERAL INFO

Title: /1Fe_E_NO2/E_o_oh_v 1Fe_OHO-LS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194476
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H24FeN5O4
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 4

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: -1245.70013773 Eh

Spin

S^2

S**2 before annihilation = 3.7973

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0862 -2.1543 -5.0775 16.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7693 -108.2777 -121.2243 6.4828 6.2453 3.7739

JOB |

Energies

Energy Value Units
SCF Done: -1245.70013773 Eh
Zero-point correction 0.404490 Eh
Thermal correction to Energy 0.426238 Eh
Thermal correction to Enthalpy 0.427182 Eh
Thermal correction to Gibbs Free Energy 0.355150 Eh
Sum of electronic and zero-point Energies -1245.295648 Eh
Sum of electronic and thermal Energies -1245.273900 Eh
Sum of electronic and thermal Enthalpies -1245.272955 Eh
Sum of electronic and thermal Free Energies -1245.344988 Eh

Spin

S^2

S**2 before annihilation = 3.7973

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0862 -2.1543 -5.0775 16.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7693 -108.2777 -121.2243 6.4828 6.2453 3.7739

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