GENERAL INFO

Title: Fe(Lopen)(MeCN)2-quartet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C25H30FeN7
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1477.39184536 Eh

Spin

S^2

S**2 before annihilation = 3.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4014 9.6810 -7.8002 12.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2251 -117.0883 -130.8027 -5.7238 -0.8145 -11.8493

JOB |

Energies

Energy Value Units
SCF Done: -1477.39184536 Eh
Zero-point correction 0.521025 Eh
Thermal correction to Energy 0.553951 Eh
Thermal correction to Enthalpy 0.554895 Eh
Thermal correction to Gibbs Free Energy 0.452185 Eh
Sum of electronic and zero-point Energies -1476.870820 Eh
Sum of electronic and thermal Energies -1476.837894 Eh
Sum of electronic and thermal Enthalpies -1476.836950 Eh
Sum of electronic and thermal Free Energies -1476.939661 Eh

Spin

S^2

S**2 before annihilation = 3.7701

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4014 9.6810 -7.8002 12.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2251 -117.0883 -130.8027 -5.7238 -0.8145 -11.8493

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