GENERAL INFO

Title: /L1 S6_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254777
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14Cl4FeN6O2
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: -4110.96968097 Eh
Zero-point correction 0.278541 Eh
Thermal correction to Energy 0.305017 Eh
Thermal correction to Enthalpy 0.305961 Eh
Thermal correction to Gibbs Free Energy 0.219321 Eh
Sum of electronic and zero-point Energies -4110.691140 Eh
Sum of electronic and thermal Energies -4110.664664 Eh
Sum of electronic and thermal Enthalpies -4110.663720 Eh
Sum of electronic and thermal Free Energies -4110.750360 Eh

Spin

S^2

S**2 before annihilation = 0.7748

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 0.9020 -3.6902 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9418 -121.9374 -160.3290 18.6386 7.2139 21.8198

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