GENERAL INFO

Title: Fe-13-OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193604
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 15 Cl 2 F 2 Fe 1 N 4 O 5
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 5

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: -2495.80056456 Eh

Spin

S^2

S**2 before annihilation = 6.0714

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0337 -1.9123 -1.1500 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0416 -231.0467 -207.0131 2.1043 0.3934 -5.1146

JOB |

Energies

Energy Value Units
SCF Done: -2495.80056456 Eh
Zero-point correction 0.311437 Eh
Thermal correction to Energy 0.342043 Eh
Thermal correction to Enthalpy 0.342987 Eh
Thermal correction to Gibbs Free Energy 0.249869 Eh
Sum of electronic and zero-point Energies -2495.489127 Eh
Sum of electronic and thermal Energies -2495.458522 Eh
Sum of electronic and thermal Enthalpies -2495.457578 Eh
Sum of electronic and thermal Free Energies -2495.550695 Eh

Spin

S^2

S**2 before annihilation = 6.0714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0337 -1.9123 -1.1500 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0416 -231.0468 -207.0131 2.1043 0.3934 -5.1146

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