GENERAL INFO

Title: /L1 S1_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254787
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H18FeN6O2
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: -2277.89345241 Eh
Zero-point correction 0.315936 Eh
Thermal correction to Energy 0.337121 Eh
Thermal correction to Enthalpy 0.338065 Eh
Thermal correction to Gibbs Free Energy 0.265625 Eh
Sum of electronic and zero-point Energies -2277.577517 Eh
Sum of electronic and thermal Energies -2277.556331 Eh
Sum of electronic and thermal Enthalpies -2277.555387 Eh
Sum of electronic and thermal Free Energies -2277.627827 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9518 0.8121 -3.2790 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7031 -79.4265 -108.4874 16.4186 6.6347 19.1623

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