GENERAL INFO

Title: /1Fe_E_NO2/E_oh_h2o_iv 1Fe_H2O_OH-IV_E-NO2_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194480
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 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: -1246.77977100 Eh

Spin

S^2

S**2 before annihilation = 2.0914

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7107 3.5759 -1.0911 19.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1168 -89.1145 -98.9240 -2.2060 1.3807 -11.7559

JOB |

Energies

Energy Value Units
SCF Done: -1246.77977100 Eh
Zero-point correction 0.428316 Eh
Thermal correction to Energy 0.451230 Eh
Thermal correction to Enthalpy 0.452174 Eh
Thermal correction to Gibbs Free Energy 0.378079 Eh
Sum of electronic and zero-point Energies -1246.351455 Eh
Sum of electronic and thermal Energies -1246.328541 Eh
Sum of electronic and thermal Enthalpies -1246.327597 Eh
Sum of electronic and thermal Free Energies -1246.401692 Eh

Spin

S^2

S**2 before annihilation = 2.0914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7107 3.5760 -1.0911 19.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1168 -89.1145 -98.9240 -2.2060 1.3807 -11.7559

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