GENERAL INFO

Title: 7_3_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13718
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): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

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: -1304.69890739 Eh

Spin

S^2

S**2 before annihilation = 2.0425

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1018 11.2528 5.2245 12.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5792 -88.8906 -118.5447 0.7475 4.5994 14.8308

JOB |

Energies

Energy Value Units
SCF Done: -1304.69890739 Eh
Zero-point correction 0.433951 Eh
Thermal correction to Energy 0.459162 Eh
Thermal correction to Enthalpy 0.460106 Eh
Thermal correction to Gibbs Free Energy 0.377763 Eh
Sum of electronic and zero-point Energies -1304.264957 Eh
Sum of electronic and thermal Energies -1304.239745 Eh
Sum of electronic and thermal Enthalpies -1304.238801 Eh
Sum of electronic and thermal Free Energies -1304.321145 Eh

Spin

S^2

S**2 before annihilation = 2.0425

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1018 11.2528 5.2245 12.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5792 -88.8906 -118.5447 0.7475 4.5994 14.8308

Report data Creative Commons License
This HTML file Creative Commons License