GENERAL INFO

Title: /L2_PARA S7_L2_PARA_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254740
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24Br2FeN6O2
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: -7799.44023879 Eh
Zero-point correction 0.436355 Eh
Thermal correction to Energy 0.471309 Eh
Thermal correction to Enthalpy 0.472253 Eh
Thermal correction to Gibbs Free Energy 0.363238 Eh
Sum of electronic and zero-point Energies -7799.003884 Eh
Sum of electronic and thermal Energies -7798.968930 Eh
Sum of electronic and thermal Enthalpies -7798.967986 Eh
Sum of electronic and thermal Free Energies -7799.077001 Eh

Spin

S^2

S**2 before annihilation = 8.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5173 1.1493 -3.8496 4.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6570 -170.0477 -199.6146 9.5165 2.4952 16.1615

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