GENERAL INFO

Title: 1_4_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13740
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 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: -1211.87341483 Eh

Spin

S^2

S**2 before annihilation = 4.0680

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1459 4.0133 1.2885 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3316 -126.1309 -107.1683 1.9568 10.9829 12.6419

JOB |

Energies

Energy Value Units
SCF Done: -1211.87341483 Eh
Zero-point correction 0.427887 Eh
Thermal correction to Energy 0.450430 Eh
Thermal correction to Enthalpy 0.451374 Eh
Thermal correction to Gibbs Free Energy 0.375521 Eh
Sum of electronic and zero-point Energies -1211.445528 Eh
Sum of electronic and thermal Energies -1211.422985 Eh
Sum of electronic and thermal Enthalpies -1211.422041 Eh
Sum of electronic and thermal Free Energies -1211.497894 Eh

Spin

S^2

S**2 before annihilation = 4.0680

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1459 4.0133 1.2885 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3316 -126.1309 -107.1683 1.9568 10.9829 12.6419

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