GENERAL INFO

Title: /L2_PARA S5_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254743
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24F2FeN6O2
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: -2858.79737335 Eh
Zero-point correction 0.443600 Eh
Thermal correction to Energy 0.475540 Eh
Thermal correction to Enthalpy 0.476484 Eh
Thermal correction to Gibbs Free Energy 0.379703 Eh
Sum of electronic and zero-point Energies -2858.353773 Eh
Sum of electronic and thermal Energies -2858.321834 Eh
Sum of electronic and thermal Enthalpies -2858.320890 Eh
Sum of electronic and thermal Free Energies -2858.417670 Eh

Spin

S^2

S**2 before annihilation = 0.7743

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0340 1.2537 -4.6446 4.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2636 -148.9189 -163.6554 14.5583 5.7707 14.3028

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