GENERAL INFO

Title: /L2_PARA S6_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254741
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24Cl2FeN6O2
Calculation type: Single point Structure
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -3577.73927963 Eh
Zero-point correction 0.441157 Eh
Thermal correction to Energy 0.473894 Eh
Thermal correction to Enthalpy 0.474838 Eh
Thermal correction to Gibbs Free Energy 0.375452 Eh
Sum of electronic and zero-point Energies -3577.298123 Eh
Sum of electronic and thermal Energies -3577.265385 Eh
Sum of electronic and thermal Enthalpies -3577.264441 Eh
Sum of electronic and thermal Free Energies -3577.363828 Eh

Spin

S^2

S**2 before annihilation = 0.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 1.2853 -4.7811 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7006 -164.7094 -179.6818 14.8775 5.9028 14.3739

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