GENERAL INFO

Title: Fe-14-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193540
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 16 H 24 Fe 1 N 4 O 2
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: 3 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: -1116.64064720 Eh

Spin

S^2

S**2 before annihilation = 3.8215

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7402 -3.0409 2.5850 4.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2029 -84.7234 -96.9626 4.4695 4.2207 10.5211

JOB |

Energies

Energy Value Units
SCF Done: -1116.64064720 Eh
Zero-point correction 0.400305 Eh
Thermal correction to Energy 0.421785 Eh
Thermal correction to Enthalpy 0.422729 Eh
Thermal correction to Gibbs Free Energy 0.351411 Eh
Sum of electronic and zero-point Energies -1116.240342 Eh
Sum of electronic and thermal Energies -1116.218862 Eh
Sum of electronic and thermal Enthalpies -1116.217918 Eh
Sum of electronic and thermal Free Energies -1116.289236 Eh

Spin

S^2

S**2 before annihilation = 3.8215

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7402 -3.0409 2.5850 4.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2029 -84.7234 -96.9626 4.4695 4.2207 10.5211

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