GENERAL INFO

Title: 1_2_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 21 H 24 Fe 1 N 5
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: -1211.86593109 Eh

Spin

S^2

S**2 before annihilation = 0.7635

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5589 2.5742 0.5120 5.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4970 -125.6746 -106.0188 3.7435 9.0291 9.8991

JOB |

Energies

Energy Value Units
SCF Done: -1211.86593109 Eh
Zero-point correction 0.431479 Eh
Thermal correction to Energy 0.452740 Eh
Thermal correction to Enthalpy 0.453684 Eh
Thermal correction to Gibbs Free Energy 0.382189 Eh
Sum of electronic and zero-point Energies -1211.434452 Eh
Sum of electronic and thermal Energies -1211.413191 Eh
Sum of electronic and thermal Enthalpies -1211.412247 Eh
Sum of electronic and thermal Free Energies -1211.483742 Eh

Spin

S^2

S**2 before annihilation = 0.7635

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5589 2.5742 0.5120 5.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4970 -125.6746 -106.0188 3.7435 9.0291 9.8991

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