GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH LS Fe_31a_18_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197231
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19FeN4O4
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: -1569.60179339 Eh

Spin

S^2

S**2 before annihilation = 0.8499

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 11.2504 9.6753 14.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6391 -216.7360 -178.7495 14.2025 -4.6165 -6.9106

JOB |

Energies

Energy Value Units
SCF Done: -1569.60179339 Eh
Zero-point correction 0.392663 Eh
Thermal correction to Energy 0.420291 Eh
Thermal correction to Enthalpy 0.421235 Eh
Thermal correction to Gibbs Free Energy 0.334146 Eh
Sum of electronic and zero-point Energies -1569.209130 Eh
Sum of electronic and thermal Energies -1569.181503 Eh
Sum of electronic and thermal Enthalpies -1569.180558 Eh
Sum of electronic and thermal Free Energies -1569.267647 Eh

Spin

S^2

S**2 before annihilation = 0.8499

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 11.2504 9.6753 14.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6391 -216.7360 -178.7495 14.2025 -4.6165 -6.9106

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