GENERAL INFO

Title: /1Fe_E_NO2/E_o_h2o_v 1Fe_h2o_O-V_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194482
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: 3 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: -1246.11608601 Eh

Spin

S^2

S**2 before annihilation = 3.8392

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3330 -2.5309 1.7563 22.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8144 -83.6104 -108.2777 3.7640 1.2368 9.8201

JOB |

Energies

Energy Value Units
SCF Done: -1246.11608601 Eh
Zero-point correction 0.417818 Eh
Thermal correction to Energy 0.439872 Eh
Thermal correction to Enthalpy 0.440816 Eh
Thermal correction to Gibbs Free Energy 0.368219 Eh
Sum of electronic and zero-point Energies -1245.698268 Eh
Sum of electronic and thermal Energies -1245.676214 Eh
Sum of electronic and thermal Enthalpies -1245.675270 Eh
Sum of electronic and thermal Free Energies -1245.747867 Eh

Spin

S^2

S**2 before annihilation = 3.8392

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.3330 -2.5309 1.7563 22.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8144 -83.6105 -108.2777 3.7639 1.2367 9.8201

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