GENERAL INFO

Title: 7_5_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 22 H 24 Fe 1 N 6
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 5

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: -1304.68222857 Eh

Spin

S^2

S**2 before annihilation = 6.0635

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6938 11.4689 6.0494 13.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5123 -87.4057 -116.0676 -1.3100 5.1553 14.9433

JOB |

Energies

Energy Value Units
SCF Done: -1304.68222857 Eh
Zero-point correction 0.431457 Eh
Thermal correction to Energy 0.458041 Eh
Thermal correction to Enthalpy 0.458985 Eh
Thermal correction to Gibbs Free Energy 0.370535 Eh
Sum of electronic and zero-point Energies -1304.250772 Eh
Sum of electronic and thermal Energies -1304.224188 Eh
Sum of electronic and thermal Enthalpies -1304.223244 Eh
Sum of electronic and thermal Free Energies -1304.311693 Eh

Spin

S^2

S**2 before annihilation = 6.0635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6938 11.4689 6.0494 13.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5123 -87.4057 -116.0676 -1.3100 5.1554 14.9433

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