GENERAL INFO

Title: /L1 S5_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254780
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14F4FeN6O2
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: -2673.10690127 Eh
Zero-point correction 0.281666 Eh
Thermal correction to Energy 0.308107 Eh
Thermal correction to Enthalpy 0.309051 Eh
Thermal correction to Gibbs Free Energy 0.220429 Eh
Sum of electronic and zero-point Energies -2672.825235 Eh
Sum of electronic and thermal Energies -2672.798794 Eh
Sum of electronic and thermal Enthalpies -2672.797850 Eh
Sum of electronic and thermal Free Energies -2672.886473 Eh

Spin

S^2

S**2 before annihilation = 8.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1885 0.6375 -2.0170 2.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5828 -87.8933 -137.6127 16.9287 4.8283 23.7520

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