GENERAL INFO

Title: //tpssh_molsimps Fe_3a1_6_//tpssh_molsimps/Fe_3a1_6_ OOH//tpssh_molsimps/Fe_3a1_6_/OOH LS Fe_3a1_6_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197090
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H22FeN5O2
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: 2 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: -1513.39608559 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 -1.4379 -8.8058 8.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2842 -110.0011 -145.6996 10.9826 0.7947 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -1513.39608559 Eh
Zero-point correction 0.432603 Eh
Thermal correction to Energy 0.460152 Eh
Thermal correction to Enthalpy 0.461096 Eh
Thermal correction to Gibbs Free Energy 0.374512 Eh
Sum of electronic and zero-point Energies -1512.963483 Eh
Sum of electronic and thermal Energies -1512.935934 Eh
Sum of electronic and thermal Enthalpies -1512.934989 Eh
Sum of electronic and thermal Free Energies -1513.021574 Eh

Spin

S^2

S**2 before annihilation = 0.7883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 -1.4379 -8.8058 8.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2842 -110.0011 -145.6996 10.9825 0.7947 0.1034

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