GENERAL INFO

Title: 5_2_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13728
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 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: -1247.71853198 Eh

Spin

S^2

S**2 before annihilation = 1.6770

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6593 -0.3245 -0.1458 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1213 -144.0480 -95.6959 2.8763 8.3980 -1.8397

JOB |

Energies

Energy Value Units
SCF Done: -1247.71853198 Eh
Zero-point correction 0.403484 Eh
Thermal correction to Energy 0.425085 Eh
Thermal correction to Enthalpy 0.426029 Eh
Thermal correction to Gibbs Free Energy 0.353629 Eh
Sum of electronic and zero-point Energies -1247.315048 Eh
Sum of electronic and thermal Energies -1247.293447 Eh
Sum of electronic and thermal Enthalpies -1247.292503 Eh
Sum of electronic and thermal Free Energies -1247.364903 Eh

Spin

S^2

S**2 before annihilation = 1.6770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6593 -0.3245 -0.1458 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1213 -144.0480 -95.6959 2.8763 8.3980 -1.8397

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