GENERAL INFO

Title: b_2_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 22 H 24 Fe 1 N 5 O 2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1400.49999121 Eh
Zero-point correction 0.447107 Eh
Thermal correction to Energy 0.470645 Eh
Thermal correction to Enthalpy 0.471589 Eh
Thermal correction to Gibbs Free Energy 0.394645 Eh
Sum of electronic and zero-point Energies -1400.052884 Eh
Sum of electronic and thermal Energies -1400.029346 Eh
Sum of electronic and thermal Enthalpies -1400.028402 Eh
Sum of electronic and thermal Free Energies -1400.105346 Eh

Spin

S^2

S**2 before annihilation = 0.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3103 -5.8804 -0.5493 7.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0707 -187.6478 -112.2997 1.6381 8.2794 -1.2217

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