GENERAL INFO

Title: /L2_PARA S1_L2_PARA_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254752
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 6

JOB |

Energies

Energy Value Units
SCF Done: -2661.20234950 Eh
Zero-point correction 0.456296 Eh
Thermal correction to Energy 0.488056 Eh
Thermal correction to Enthalpy 0.489000 Eh
Thermal correction to Gibbs Free Energy 0.389545 Eh
Sum of electronic and zero-point Energies -2660.746053 Eh
Sum of electronic and thermal Energies -2660.714293 Eh
Sum of electronic and thermal Enthalpies -2660.713349 Eh
Sum of electronic and thermal Free Energies -2660.812805 Eh

Spin

S^2

S**2 before annihilation = 8.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5753 1.1298 -3.8390 4.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8289 -136.5224 -167.9112 10.2745 2.8958 16.4999

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