GENERAL INFO

Title: 5_6_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13726
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 6

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: -1247.71468081 Eh

Spin

S^2

S**2 before annihilation = 8.8097

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0933 0.2284 1.8547 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4576 -143.6394 -94.0083 3.1279 12.7285 -1.1492

JOB |

Energies

Energy Value Units
SCF Done: -1247.71468081 Eh
Zero-point correction 0.402880 Eh
Thermal correction to Energy 0.425232 Eh
Thermal correction to Enthalpy 0.426176 Eh
Thermal correction to Gibbs Free Energy 0.350097 Eh
Sum of electronic and zero-point Energies -1247.311801 Eh
Sum of electronic and thermal Energies -1247.289449 Eh
Sum of electronic and thermal Enthalpies -1247.288505 Eh
Sum of electronic and thermal Free Energies -1247.364584 Eh

Spin

S^2

S**2 before annihilation = 8.8097

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0933 0.2284 1.8547 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4576 -143.6394 -94.0083 3.1279 12.7285 -1.1492

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