GENERAL INFO

Title: /L2_PARA S4_L2_PARA_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254745
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H30FeN6O4
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: -2888.93572801 Eh
Zero-point correction 0.521660 Eh
Thermal correction to Energy 0.557397 Eh
Thermal correction to Enthalpy 0.558341 Eh
Thermal correction to Gibbs Free Energy 0.453006 Eh
Sum of electronic and zero-point Energies -2888.414068 Eh
Sum of electronic and thermal Energies -2888.378331 Eh
Sum of electronic and thermal Enthalpies -2888.377387 Eh
Sum of electronic and thermal Free Energies -2888.482722 Eh

Spin

S^2

S**2 before annihilation = 0.7749

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 0.6652 -1.8383 2.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0366 -168.9256 -177.8674 18.5205 7.7118 12.7162

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