GENERAL INFO

Title: /L2_META S6_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254760
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24Cl2FeN6O2
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: -3577.73503457 Eh
Zero-point correction 0.437632 Eh
Thermal correction to Energy 0.471968 Eh
Thermal correction to Enthalpy 0.472912 Eh
Thermal correction to Gibbs Free Energy 0.366669 Eh
Sum of electronic and zero-point Energies -3577.297402 Eh
Sum of electronic and thermal Energies -3577.263067 Eh
Sum of electronic and thermal Enthalpies -3577.262123 Eh
Sum of electronic and thermal Free Energies -3577.368365 Eh

Spin

S^2

S**2 before annihilation = 8.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5074 1.6258 -5.9114 6.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5664 -159.2061 -197.5927 8.9057 2.6915 18.7138

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