GENERAL INFO

Title: Fe-13-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193606
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 17 H 14 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 4

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: -2495.16849022 Eh

Spin

S^2

S**2 before annihilation = 3.7741

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6502 0.0004 3.7764 17.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7257 -231.1028 -207.8786 0.0048 0.5673 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -2495.16849022 Eh
Zero-point correction 0.301940 Eh
Thermal correction to Energy 0.331731 Eh
Thermal correction to Enthalpy 0.332675 Eh
Thermal correction to Gibbs Free Energy 0.239122 Eh
Sum of electronic and zero-point Energies -2494.866550 Eh
Sum of electronic and thermal Energies -2494.836759 Eh
Sum of electronic and thermal Enthalpies -2494.835815 Eh
Sum of electronic and thermal Free Energies -2494.929368 Eh

Spin

S^2

S**2 before annihilation = 3.7741

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6502 0.0004 3.7764 17.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7257 -231.1028 -207.8785 0.0048 0.5673 0.0169

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