GENERAL INFO

Title: /L1 S3_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254783
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H14F12FeN6O2
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: -3619.63849594 Eh
Zero-point correction 0.333095 Eh
Thermal correction to Energy 0.369308 Eh
Thermal correction to Enthalpy 0.370252 Eh
Thermal correction to Gibbs Free Energy 0.260769 Eh
Sum of electronic and zero-point Energies -3619.305401 Eh
Sum of electronic and thermal Energies -3619.269188 Eh
Sum of electronic and thermal Enthalpies -3619.268244 Eh
Sum of electronic and thermal Free Energies -3619.377727 Eh

Spin

S^2

S**2 before annihilation = 0.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 0.9106 -4.0277 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1772 -156.5199 -204.8746 20.4396 7.8857 24.5769

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