GENERAL INFO

Title: /L1 S8_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254774
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H22FeN10O2
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: -2498.07055135 Eh
Zero-point correction 0.376802 Eh
Thermal correction to Energy 0.406059 Eh
Thermal correction to Enthalpy 0.407003 Eh
Thermal correction to Gibbs Free Energy 0.314230 Eh
Sum of electronic and zero-point Energies -2497.693749 Eh
Sum of electronic and thermal Energies -2497.664492 Eh
Sum of electronic and thermal Enthalpies -2497.663548 Eh
Sum of electronic and thermal Free Energies -2497.756321 Eh

Spin

S^2

S**2 before annihilation = 8.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5259 0.4425 -1.4851 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1429 -103.4717 -125.8947 2.4205 1.4105 14.6338

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