GENERAL INFO

Title: 5x_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C21H24FeN5O2
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: -1362.24234284 Eh

Spin

S^2

S**2 before annihilation = 4.7874

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9526 0.6718 -1.8549 10.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2142 -88.9733 -105.3870 -6.9038 3.4703 3.3615

JOB |

Energies

Energy Value Units
SCF Done: -1362.24234284 Eh
Zero-point correction 0.433731 Eh
Thermal correction to Energy 0.458509 Eh
Thermal correction to Enthalpy 0.459453 Eh
Thermal correction to Gibbs Free Energy 0.379474 Eh
Sum of electronic and zero-point Energies -1361.808612 Eh
Sum of electronic and thermal Energies -1361.783834 Eh
Sum of electronic and thermal Enthalpies -1361.782889 Eh
Sum of electronic and thermal Free Energies -1361.862869 Eh

Spin

S^2

S**2 before annihilation = 4.7874

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9526 0.6718 -1.8549 10.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2142 -88.9733 -105.3870 -6.9038 3.4703 3.3615

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