GENERAL INFO

Title: 7_1_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 22 H 24 Fe 1 N 6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

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: -1304.66897164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6800 11.2436 2.2502 11.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2641 -88.1034 -123.7024 -1.5617 0.8429 7.8793

JOB |

Energies

Energy Value Units
SCF Done: -1304.66897164 Eh
Zero-point correction 0.434266 Eh
Thermal correction to Energy 0.459236 Eh
Thermal correction to Enthalpy 0.460180 Eh
Thermal correction to Gibbs Free Energy 0.379911 Eh
Sum of electronic and zero-point Energies -1304.234705 Eh
Sum of electronic and thermal Energies -1304.209735 Eh
Sum of electronic and thermal Enthalpies -1304.208791 Eh
Sum of electronic and thermal Free Energies -1304.289061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6800 11.2436 2.2502 11.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2641 -88.1034 -123.7024 -1.5617 0.8429 7.8793

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