GENERAL INFO

Title: /L2_META S8_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254755
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H28FeN8O2
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: -2771.29087166 Eh
Zero-point correction 0.491531 Eh
Thermal correction to Energy 0.524874 Eh
Thermal correction to Enthalpy 0.525819 Eh
Thermal correction to Gibbs Free Energy 0.426678 Eh
Sum of electronic and zero-point Energies -2770.799341 Eh
Sum of electronic and thermal Energies -2770.765997 Eh
Sum of electronic and thermal Enthalpies -2770.765053 Eh
Sum of electronic and thermal Free Energies -2770.864193 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1776 0.1648 -0.1888 1.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8693 -159.1445 -155.6937 11.8009 5.4383 8.8745

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