GENERAL INFO

Title: /2Fe/E_oh_h2o_iii/LS 2Fe_Eoh-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194545
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H31FeN4O2
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 2

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: -1273.59158977 Eh

Spin

S^2

S**2 before annihilation = 0.8216

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -0.3870 2.3449 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7692 -132.3335 -126.1643 2.9339 -5.9752 -9.1049

JOB |

Energies

Energy Value Units
SCF Done: -1273.59158977 Eh
Zero-point correction 0.503666 Eh
Thermal correction to Energy 0.529320 Eh
Thermal correction to Enthalpy 0.530264 Eh
Thermal correction to Gibbs Free Energy 0.451207 Eh
Sum of electronic and zero-point Energies -1273.087924 Eh
Sum of electronic and thermal Energies -1273.062270 Eh
Sum of electronic and thermal Enthalpies -1273.061326 Eh
Sum of electronic and thermal Free Energies -1273.140383 Eh

Spin

S^2

S**2 before annihilation = 0.8216

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -0.3870 2.3449 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7692 -132.3335 -126.1643 2.9339 -5.9752 -9.1049

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