GENERAL INFO

Title: //tpssh_molsimps Fe_31a_24//tpssh_molsimps/Fe_31a_24 OOH//tpssh_molsimps/Fe_31a_24/OOH HS Fe_31a_24_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197073
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 6

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: -1454.39777444 Eh

Spin

S^2

S**2 before annihilation = 8.7642

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5150 13.6914 -9.1713 16.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7387 -160.8333 -167.7705 5.0167 -0.1114 0.9530

JOB |

Energies

Energy Value Units
SCF Done: -1454.39777444 Eh
Zero-point correction 0.362185 Eh
Thermal correction to Energy 0.389278 Eh
Thermal correction to Enthalpy 0.390222 Eh
Thermal correction to Gibbs Free Energy 0.301086 Eh
Sum of electronic and zero-point Energies -1454.035589 Eh
Sum of electronic and thermal Energies -1454.008497 Eh
Sum of electronic and thermal Enthalpies -1454.007553 Eh
Sum of electronic and thermal Free Energies -1454.096688 Eh

Spin

S^2

S**2 before annihilation = 8.7642

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5150 13.6914 -9.1713 16.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7387 -160.8333 -167.7705 5.0167 -0.1114 0.9530

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