GENERAL INFO

Title: /L2_PARA S3_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254747
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H24F6FeN6O2
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: -3332.09959162 Eh
Zero-point correction 0.468221 Eh
Thermal correction to Energy 0.506026 Eh
Thermal correction to Enthalpy 0.506970 Eh
Thermal correction to Gibbs Free Energy 0.393534 Eh
Sum of electronic and zero-point Energies -3331.631371 Eh
Sum of electronic and thermal Energies -3331.593565 Eh
Sum of electronic and thermal Enthalpies -3331.592621 Eh
Sum of electronic and thermal Free Energies -3331.706058 Eh

Spin

S^2

S**2 before annihilation = 0.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0034 1.4066 -5.3113 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2777 -181.0707 -195.9769 12.3963 4.8823 14.2600

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