GENERAL INFO

Title: /L2_META S5_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254761
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24F2FeN6O2
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: -2858.80539006 Eh
Zero-point correction 0.443874 Eh
Thermal correction to Energy 0.475778 Eh
Thermal correction to Enthalpy 0.476722 Eh
Thermal correction to Gibbs Free Energy 0.379981 Eh
Sum of electronic and zero-point Energies -2858.361516 Eh
Sum of electronic and thermal Energies -2858.329612 Eh
Sum of electronic and thermal Enthalpies -2858.328668 Eh
Sum of electronic and thermal Free Energies -2858.425409 Eh

Spin

S^2

S**2 before annihilation = 0.7734

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9933 1.8981 -7.0412 7.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7730 -150.1436 -178.5019 15.3558 6.5318 18.2301

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