GENERAL INFO

Title: 2_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 21 H 24 Fe 1 N 5 O 2
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: -1362.20312677 Eh

Spin

S^2

S**2 before annihilation = 3.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5403 9.1902 -7.2141 20.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4062 -84.2789 -104.4975 13.6327 7.0034 -25.0302

JOB |

Energies

Energy Value Units
SCF Done: -1362.20312677 Eh
Zero-point correction 0.435599 Eh
Thermal correction to Energy 0.460797 Eh
Thermal correction to Enthalpy 0.461741 Eh
Thermal correction to Gibbs Free Energy 0.379331 Eh
Sum of electronic and zero-point Energies -1361.767527 Eh
Sum of electronic and thermal Energies -1361.742330 Eh
Sum of electronic and thermal Enthalpies -1361.741385 Eh
Sum of electronic and thermal Free Energies -1361.823796 Eh

Spin

S^2

S**2 before annihilation = 3.7866

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5403 9.1902 -7.2141 20.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4062 -84.2789 -104.4975 13.6327 7.0034 -25.0302

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