GENERAL INFO

Title: /3Fe/E_o_oh_v 3Fe_O5_other
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194530
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H27FeN4O2
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 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: -1271.07264453 Eh

Spin

S^2

S**2 before annihilation = 3.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.9750 -4.2352 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9196 -123.7072 -134.8579 -2.4894 -0.4234 -1.6516

JOB |

Energies

Energy Value Units
SCF Done: -1271.07264453 Eh
Zero-point correction 0.460107 Eh
Thermal correction to Energy 0.483099 Eh
Thermal correction to Enthalpy 0.484043 Eh
Thermal correction to Gibbs Free Energy 0.409425 Eh
Sum of electronic and zero-point Energies -1270.612538 Eh
Sum of electronic and thermal Energies -1270.589546 Eh
Sum of electronic and thermal Enthalpies -1270.588602 Eh
Sum of electronic and thermal Free Energies -1270.663219 Eh

Spin

S^2

S**2 before annihilation = 3.7898

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 0.9750 -4.2352 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9197 -123.7073 -134.8579 -2.4894 -0.4234 -1.6516

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