GENERAL INFO

Title: /1Fe_E_NO2/E_h2o_h2o_iii 1Fe_H2o-III-HS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194467
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FeN5O4
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 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: -1247.43988063 Eh

Spin

S^2

S**2 before annihilation = 8.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2318 -2.5140 -4.0740 20.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9195 -90.5816 -101.0899 -6.1467 3.2940 -1.1693

JOB |

Energies

Energy Value Units
SCF Done: -1247.43988063 Eh
Zero-point correction 0.437298 Eh
Thermal correction to Energy 0.461885 Eh
Thermal correction to Enthalpy 0.462829 Eh
Thermal correction to Gibbs Free Energy 0.384600 Eh
Sum of electronic and zero-point Energies -1247.002583 Eh
Sum of electronic and thermal Energies -1246.977995 Eh
Sum of electronic and thermal Enthalpies -1246.977051 Eh
Sum of electronic and thermal Free Energies -1247.055281 Eh

Spin

S^2

S**2 before annihilation = 8.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2318 -2.5140 -4.0740 20.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9195 -90.5816 -101.0899 -6.1466 3.2941 -1.1693

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