GENERAL INFO

Title: /L2_PARA S7_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254739
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24Br2FeN6O2
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: -7799.44859583 Eh
Zero-point correction 0.439948 Eh
Thermal correction to Energy 0.473260 Eh
Thermal correction to Enthalpy 0.474204 Eh
Thermal correction to Gibbs Free Energy 0.372103 Eh
Sum of electronic and zero-point Energies -7799.008647 Eh
Sum of electronic and thermal Energies -7798.975336 Eh
Sum of electronic and thermal Enthalpies -7798.974392 Eh
Sum of electronic and thermal Free Energies -7799.076492 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0236 1.2950 -4.8081 5.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5332 -176.7203 -191.5230 15.0334 5.9405 14.3151

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