GENERAL INFO

Title: 5_4_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 20 H 22 Fe 1 N 5 O 1
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: -1247.71089969 Eh

Spin

S^2

S**2 before annihilation = 4.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2138 -0.2616 1.5950 3.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3724 -144.9526 -94.6050 4.0562 12.9224 0.1178

JOB |

Energies

Energy Value Units
SCF Done: -1247.71089969 Eh
Zero-point correction 0.402537 Eh
Thermal correction to Energy 0.424851 Eh
Thermal correction to Enthalpy 0.425795 Eh
Thermal correction to Gibbs Free Energy 0.350167 Eh
Sum of electronic and zero-point Energies -1247.308363 Eh
Sum of electronic and thermal Energies -1247.286048 Eh
Sum of electronic and thermal Enthalpies -1247.285104 Eh
Sum of electronic and thermal Free Energies -1247.360732 Eh

Spin

S^2

S**2 before annihilation = 4.7851

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2138 -0.2616 1.5950 3.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3724 -144.9526 -94.6050 4.0562 12.9224 0.1178

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