GENERAL INFO

Title: /1Fe_E_NO2/E_o_h2o_iv 1Fe_h2o_O-LS_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194483
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: 2 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: -1246.35478312 Eh

Spin

S^2

S**2 before annihilation = 2.0302

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1698 -2.5965 4.4821 17.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3277 -100.0115 -124.4830 4.4146 -2.9886 9.1339

JOB |

Energies

Energy Value Units
SCF Done: -1246.35478312 Eh
Zero-point correction 0.417106 Eh
Thermal correction to Energy 0.439543 Eh
Thermal correction to Enthalpy 0.440487 Eh
Thermal correction to Gibbs Free Energy 0.366845 Eh
Sum of electronic and zero-point Energies -1245.937678 Eh
Sum of electronic and thermal Energies -1245.915241 Eh
Sum of electronic and thermal Enthalpies -1245.914296 Eh
Sum of electronic and thermal Free Energies -1245.987938 Eh

Spin

S^2

S**2 before annihilation = 2.0302

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1698 -2.5965 4.4821 17.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3277 -100.0115 -124.4830 4.4146 -2.9886 9.1339

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