GENERAL INFO

Title: 3_2_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13737
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 2

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: -1362.26927250 Eh

Spin

S^2

S**2 before annihilation = 0.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9728 -1.4706 -0.7688 3.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8777 -155.3958 -108.2596 -1.3889 9.3525 -6.7326

JOB |

Energies

Energy Value Units
SCF Done: -1362.26927250 Eh
Zero-point correction 0.441825 Eh
Thermal correction to Energy 0.464215 Eh
Thermal correction to Enthalpy 0.465159 Eh
Thermal correction to Gibbs Free Energy 0.391743 Eh
Sum of electronic and zero-point Energies -1361.827447 Eh
Sum of electronic and thermal Energies -1361.805057 Eh
Sum of electronic and thermal Enthalpies -1361.804113 Eh
Sum of electronic and thermal Free Energies -1361.877529 Eh

Spin

S^2

S**2 before annihilation = 0.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9728 -1.4706 -0.7688 3.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8777 -155.3958 -108.2596 -1.3889 9.3525 -6.7326

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