GENERAL INFO

Title: /L2_META S6_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254759
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: -3577.74384553 Eh
Zero-point correction 0.441177 Eh
Thermal correction to Energy 0.473887 Eh
Thermal correction to Enthalpy 0.474831 Eh
Thermal correction to Gibbs Free Energy 0.375469 Eh
Sum of electronic and zero-point Energies -3577.302669 Eh
Sum of electronic and thermal Energies -3577.269958 Eh
Sum of electronic and thermal Enthalpies -3577.269014 Eh
Sum of electronic and thermal Free Energies -3577.368377 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9871 1.8371 -6.8631 7.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5948 -165.8450 -191.1154 15.7095 6.5848 17.3683

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