GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OH//tpssh_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197230
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 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: -1569.60091646 Eh

Spin

S^2

S**2 before annihilation = 8.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1731 12.0433 11.3865 16.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3459 -211.1392 -189.3804 24.3803 0.9661 -5.9360

JOB |

Energies

Energy Value Units
SCF Done: -1569.60091646 Eh
Zero-point correction 0.388920 Eh
Thermal correction to Energy 0.418245 Eh
Thermal correction to Enthalpy 0.419189 Eh
Thermal correction to Gibbs Free Energy 0.324843 Eh
Sum of electronic and zero-point Energies -1569.211996 Eh
Sum of electronic and thermal Energies -1569.182672 Eh
Sum of electronic and thermal Enthalpies -1569.181728 Eh
Sum of electronic and thermal Free Energies -1569.276073 Eh

Spin

S^2

S**2 before annihilation = 8.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1731 12.0433 11.3865 16.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3459 -211.1392 -189.3804 24.3803 0.9661 -5.9360

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