GENERAL INFO

Title: /L1 S9_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254771
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H14FeN10O2
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: -2644.67304815 Eh
Zero-point correction 0.309087 Eh
Thermal correction to Energy 0.338066 Eh
Thermal correction to Enthalpy 0.339010 Eh
Thermal correction to Gibbs Free Energy 0.247868 Eh
Sum of electronic and zero-point Energies -2644.363961 Eh
Sum of electronic and thermal Energies -2644.334982 Eh
Sum of electronic and thermal Enthalpies -2644.334038 Eh
Sum of electronic and thermal Free Energies -2644.425180 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7215 0.9038 -4.0574 4.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2226 -113.3234 -185.4190 25.2286 8.8193 31.4873

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