GENERAL INFO

Title: //tpssh_molsimps Fe_31a_24//tpssh_molsimps/Fe_31a_24 OOH//tpssh_molsimps/Fe_31a_24/OOH LS Fe_31a_24_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197074
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18FeN4O4
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: 1 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: -1454.40270477 Eh

Spin

S^2

S**2 before annihilation = 0.7908

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 11.3322 -13.2290 17.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8637 -155.1115 -163.9739 9.5800 -3.0409 4.0614

JOB |

Energies

Energy Value Units
SCF Done: -1454.40270477 Eh
Zero-point correction 0.365204 Eh
Thermal correction to Energy 0.390583 Eh
Thermal correction to Enthalpy 0.391527 Eh
Thermal correction to Gibbs Free Energy 0.309694 Eh
Sum of electronic and zero-point Energies -1454.037501 Eh
Sum of electronic and thermal Energies -1454.012122 Eh
Sum of electronic and thermal Enthalpies -1454.011177 Eh
Sum of electronic and thermal Free Energies -1454.093011 Eh

Spin

S^2

S**2 before annihilation = 0.7908

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 11.3322 -13.2290 17.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8637 -155.1115 -163.9739 9.5800 -3.0409 4.0614

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