GENERAL INFO

Title: /1Fe/E_oh_o_v 1Fe_concerted-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194421
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FeN4O2
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: -1041.19189727 Eh

Spin

S^2

S**2 before annihilation = 3.7950

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 4.2212 9.0778 10.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6664 -88.9032 -115.5567 -0.8055 -2.9004 -2.8609

JOB |

Energies

Energy Value Units
SCF Done: -1041.19189727 Eh
Zero-point correction 0.402794 Eh
Thermal correction to Energy 0.421952 Eh
Thermal correction to Enthalpy 0.422897 Eh
Thermal correction to Gibbs Free Energy 0.357599 Eh
Sum of electronic and zero-point Energies -1040.789103 Eh
Sum of electronic and thermal Energies -1040.769945 Eh
Sum of electronic and thermal Enthalpies -1040.769001 Eh
Sum of electronic and thermal Free Energies -1040.834298 Eh

Spin

S^2

S**2 before annihilation = 3.7950

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 4.2213 9.0778 10.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6664 -88.9032 -115.5567 -0.8055 -2.9004 -2.8609

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