GENERAL INFO

Title: Fe(Lcyc)(MeCN)-quartet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C23H27FeN6
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: -1344.62976624 Eh

Spin

S^2

S**2 before annihilation = 3.9633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1952 12.6958 12.8651 21.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1773 -119.3519 -83.0582 -28.9459 -31.5279 25.3956

JOB |

Energies

Energy Value Units
SCF Done: -1344.62976624 Eh
Zero-point correction 0.474576 Eh
Thermal correction to Energy 0.502472 Eh
Thermal correction to Enthalpy 0.503416 Eh
Thermal correction to Gibbs Free Energy 0.411380 Eh
Sum of electronic and zero-point Energies -1344.155191 Eh
Sum of electronic and thermal Energies -1344.127294 Eh
Sum of electronic and thermal Enthalpies -1344.126350 Eh
Sum of electronic and thermal Free Energies -1344.218386 Eh

Spin

S^2

S**2 before annihilation = 3.9633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1952 12.6958 12.8651 21.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1773 -119.3519 -83.0582 -28.9459 -31.5279 25.3956

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