GENERAL INFO

Title: /1Fe_E_NO2/E_h2o_h2o_ii 1Fe_H2o-HS-axial_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194475
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: 2 5

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: -1247.62621276 Eh

Spin

S^2

S**2 before annihilation = 6.0309

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5021 1.8734 4.0504 16.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6962 -105.3338 -114.7772 7.3222 -2.7138 -1.0016

JOB |

Energies

Energy Value Units
SCF Done: -1247.62621276 Eh
Zero-point correction 0.432903 Eh
Thermal correction to Energy 0.458844 Eh
Thermal correction to Enthalpy 0.459788 Eh
Thermal correction to Gibbs Free Energy 0.378568 Eh
Sum of electronic and zero-point Energies -1247.193309 Eh
Sum of electronic and thermal Energies -1247.167369 Eh
Sum of electronic and thermal Enthalpies -1247.166425 Eh
Sum of electronic and thermal Free Energies -1247.247645 Eh

Spin

S^2

S**2 before annihilation = 6.0309

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5021 1.8734 4.0504 16.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6962 -105.3338 -114.7772 7.3222 -2.7138 -1.0016

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