GENERAL INFO

Title: /TS/1Fe_E_NO2 1Fe_O_othersite_ts_E-NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194589
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: -1245.65353748 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.7581

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9062 2.5077 4.6493 17.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1266 -109.0511 -119.3176 -6.2057 -2.6758 4.9886

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Energies

Energy Value Units
SCF Done: -1245.65353748 Eh
Zero-point correction 0.397454 Eh
Thermal correction to Energy 0.418869 Eh
Thermal correction to Enthalpy 0.419814 Eh
Thermal correction to Gibbs Free Energy 0.349275 Eh
Sum of electronic and zero-point Energies -1245.256083 Eh
Sum of electronic and thermal Energies -1245.234668 Eh
Sum of electronic and thermal Enthalpies -1245.233724 Eh
Sum of electronic and thermal Free Energies -1245.304263 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.7581

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9062 2.5077 4.6493 17.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1266 -109.0511 -119.3176 -6.2057 -2.6758 4.9886

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