GENERAL INFO

Title: /L2_META S7_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254758
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: -7799.44370945 Eh
Zero-point correction 0.436354 Eh
Thermal correction to Energy 0.471267 Eh
Thermal correction to Enthalpy 0.472211 Eh
Thermal correction to Gibbs Free Energy 0.363252 Eh
Sum of electronic and zero-point Energies -7799.007356 Eh
Sum of electronic and thermal Energies -7798.972443 Eh
Sum of electronic and thermal Enthalpies -7798.971498 Eh
Sum of electronic and thermal Free Energies -7799.080457 Eh

Spin

S^2

S**2 before annihilation = 8.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 1.6243 -5.9133 6.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1060 -171.0981 -208.3211 9.0685 2.6923 18.4022

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