GENERAL INFO

Title: /TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_site
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194588
Program: Gaussian 09 EM64L-G09RevA.02
Author: Craig, Michael
Formula: C14H24FeN5O4
Calculation type: Geometry optimization TS
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1245.65514188 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.5500

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2317 1.6924 5.7253 16.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7548 -111.2873 -121.6092 -3.5511 -8.6110 0.9192

JOB |

Energies

Energy Value Units
SCF Done: -1245.65514188 Eh
Zero-point correction 0.396048 Eh
Thermal correction to Energy 0.417918 Eh
Thermal correction to Enthalpy 0.418863 Eh
Thermal correction to Gibbs Free Energy 0.347205 Eh
Sum of electronic and zero-point Energies -1245.259094 Eh
Sum of electronic and thermal Energies -1245.237224 Eh
Sum of electronic and thermal Enthalpies -1245.236279 Eh
Sum of electronic and thermal Free Energies -1245.307937 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.5500

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2317 1.6924 5.7253 16.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7548 -111.2873 -121.6092 -3.5511 -8.6110 0.9192

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