GENERAL INFO

Title: /L2_PARA S2_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254749
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H30FeN6O2
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: -2739.28480575 Eh
Zero-point correction 0.512608 Eh
Thermal correction to Energy 0.546457 Eh
Thermal correction to Enthalpy 0.547402 Eh
Thermal correction to Gibbs Free Energy 0.446451 Eh
Sum of electronic and zero-point Energies -2738.772198 Eh
Sum of electronic and thermal Energies -2738.738348 Eh
Sum of electronic and thermal Enthalpies -2738.737404 Eh
Sum of electronic and thermal Free Energies -2738.838355 Eh

Spin

S^2

S**2 before annihilation = 0.7744

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0645 1.1978 -4.1498 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9896 -156.7171 -173.6878 16.9617 6.9796 15.0726

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