GENERAL INFO

Title: /L2_META S1_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254769
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H26FeN6O2
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: -2661.21052329 Eh
Zero-point correction 0.459833 Eh
Thermal correction to Energy 0.489937 Eh
Thermal correction to Enthalpy 0.490881 Eh
Thermal correction to Gibbs Free Energy 0.398428 Eh
Sum of electronic and zero-point Energies -2660.750691 Eh
Sum of electronic and thermal Energies -2660.720586 Eh
Sum of electronic and thermal Enthalpies -2660.719642 Eh
Sum of electronic and thermal Free Energies -2660.812096 Eh

Spin

S^2

S**2 before annihilation = 0.7737

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 1.2787 -4.5644 4.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7334 -143.2618 -159.2807 16.9456 6.9240 14.7423

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