GENERAL INFO

Title: /2Fe/E_o_oh_v 2Fe_Eo5-conc_rerun
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194541
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H29FeN4O2
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: -1272.29266690 Eh

Spin

S^2

S**2 before annihilation = 3.7942

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 2.4615 0.0667 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4461 -135.9636 -128.0947 0.6684 0.7186 3.4264

JOB |

Energies

Energy Value Units
SCF Done: -1272.29266690 Eh
Zero-point correction 0.480620 Eh
Thermal correction to Energy 0.505006 Eh
Thermal correction to Enthalpy 0.505950 Eh
Thermal correction to Gibbs Free Energy 0.428365 Eh
Sum of electronic and zero-point Energies -1271.812047 Eh
Sum of electronic and thermal Energies -1271.787661 Eh
Sum of electronic and thermal Enthalpies -1271.786717 Eh
Sum of electronic and thermal Free Energies -1271.864302 Eh

Spin

S^2

S**2 before annihilation = 3.7942

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 2.4615 0.0667 2.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4460 -135.9635 -128.0947 0.6684 0.7186 3.4264

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