GENERAL INFO

Title: 1_6_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 21 H 24 Fe 1 N 5
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 6

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: -1211.85231625 Eh

Spin

S^2

S**2 before annihilation = 8.7638

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6890 4.0270 3.4680 5.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9200 -133.4698 -106.1037 6.1224 14.0896 13.7577

JOB |

Energies

Energy Value Units
SCF Done: -1211.85231625 Eh
Zero-point correction 0.426082 Eh
Thermal correction to Energy 0.449015 Eh
Thermal correction to Enthalpy 0.449959 Eh
Thermal correction to Gibbs Free Energy 0.372848 Eh
Sum of electronic and zero-point Energies -1211.426234 Eh
Sum of electronic and thermal Energies -1211.403301 Eh
Sum of electronic and thermal Enthalpies -1211.402357 Eh
Sum of electronic and thermal Free Energies -1211.479468 Eh

Spin

S^2

S**2 before annihilation = 8.7638

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6890 4.0270 3.4680 5.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9200 -133.4698 -106.1037 6.1224 14.0896 13.7577

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