GENERAL INFO

Title: /L2_PARA S3_L2_PARA_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254748
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H24F6FeN6O2
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: -3332.09016529 Eh
Zero-point correction 0.464659 Eh
Thermal correction to Energy 0.504085 Eh
Thermal correction to Enthalpy 0.505029 Eh
Thermal correction to Gibbs Free Energy 0.384463 Eh
Sum of electronic and zero-point Energies -3331.625506 Eh
Sum of electronic and thermal Energies -3331.586080 Eh
Sum of electronic and thermal Enthalpies -3331.585136 Eh
Sum of electronic and thermal Free Energies -3331.705702 Eh

Spin

S^2

S**2 before annihilation = 8.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 1.2629 -4.0193 4.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9513 -174.3260 -203.4134 7.9340 1.7175 16.0979

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