GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OOH//tpssh_molsimps/Fe_31a_18/OOH LS Fe_31a_18_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197226
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19FeN4O5
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: 0 2

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: -1644.74160484 Eh

Spin

S^2

S**2 before annihilation = 0.8383

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2203 13.7678 8.0017 16.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3807 -225.9133 -180.4207 13.7110 4.2369 -3.0448

JOB |

Energies

Energy Value Units
SCF Done: -1644.74160484 Eh
Zero-point correction 0.396228 Eh
Thermal correction to Energy 0.425068 Eh
Thermal correction to Enthalpy 0.426012 Eh
Thermal correction to Gibbs Free Energy 0.336568 Eh
Sum of electronic and zero-point Energies -1644.345377 Eh
Sum of electronic and thermal Energies -1644.316537 Eh
Sum of electronic and thermal Enthalpies -1644.315593 Eh
Sum of electronic and thermal Free Energies -1644.405037 Eh

Spin

S^2

S**2 before annihilation = 0.8383

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2203 13.7678 8.0017 16.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3807 -225.9133 -180.4207 13.7110 4.2369 -3.0448

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