GENERAL INFO

Title: /5Fe/E_water 5Fe_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194512
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H22FeN4O2
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: 2 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: -1191.97128468 Eh

Spin

S^2

S**2 before annihilation = 6.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 -4.5221 -1.5729 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9874 -119.9101 -94.1494 10.2341 1.9431 3.5865

JOB |

Energies

Energy Value Units
SCF Done: -1191.97128468 Eh
Zero-point correction 0.381752 Eh
Thermal correction to Energy 0.407305 Eh
Thermal correction to Enthalpy 0.408249 Eh
Thermal correction to Gibbs Free Energy 0.324370 Eh
Sum of electronic and zero-point Energies -1191.589532 Eh
Sum of electronic and thermal Energies -1191.563980 Eh
Sum of electronic and thermal Enthalpies -1191.563036 Eh
Sum of electronic and thermal Free Energies -1191.646914 Eh

Spin

S^2

S**2 before annihilation = 6.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 -4.5221 -1.5729 5.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9874 -119.9101 -94.1494 10.2341 1.9431 3.5865

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