GENERAL INFO

Title: /1Fe/Eoh_oh 1Fe_oh_oh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194422
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FeN4O2
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 3

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: -1041.84685028 Eh

Spin

S^2

S**2 before annihilation = 2.0459

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6536 0.3585 6.3166 7.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4541 -95.0723 -107.4424 3.7200 2.0394 3.0168

JOB |

Energies

Energy Value Units
SCF Done: -1041.84685028 Eh
Zero-point correction 0.413651 Eh
Thermal correction to Energy 0.433372 Eh
Thermal correction to Enthalpy 0.434316 Eh
Thermal correction to Gibbs Free Energy 0.368428 Eh
Sum of electronic and zero-point Energies -1041.433199 Eh
Sum of electronic and thermal Energies -1041.413479 Eh
Sum of electronic and thermal Enthalpies -1041.412534 Eh
Sum of electronic and thermal Free Energies -1041.478423 Eh

Spin

S^2

S**2 before annihilation = 2.0459

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6536 0.3585 6.3166 7.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4541 -95.0723 -107.4424 3.7200 2.0394 3.0168

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