GENERAL INFO

Title: /L2_META S5_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254762
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24F2FeN6O2
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: -2858.79650057 Eh
Zero-point correction 0.440329 Eh
Thermal correction to Energy 0.473855 Eh
Thermal correction to Enthalpy 0.474799 Eh
Thermal correction to Gibbs Free Energy 0.371208 Eh
Sum of electronic and zero-point Energies -2858.356171 Eh
Sum of electronic and thermal Energies -2858.322645 Eh
Sum of electronic and thermal Enthalpies -2858.321701 Eh
Sum of electronic and thermal Free Energies -2858.425293 Eh

Spin

S^2

S**2 before annihilation = 8.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5040 1.6823 -6.1156 6.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6453 -143.5118 -184.7287 8.4250 2.6414 19.4947

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