GENERAL INFO

Title: /L2_META S8_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254756
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H28FeN8O2
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: -2771.28316470 Eh
Zero-point correction 0.487991 Eh
Thermal correction to Energy 0.522999 Eh
Thermal correction to Enthalpy 0.523943 Eh
Thermal correction to Gibbs Free Energy 0.418032 Eh
Sum of electronic and zero-point Energies -2770.795174 Eh
Sum of electronic and thermal Energies -2770.760166 Eh
Sum of electronic and thermal Enthalpies -2770.759222 Eh
Sum of electronic and thermal Free Energies -2770.865133 Eh

Spin

S^2

S**2 before annihilation = 8.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6611 0.0431 0.5702 1.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2567 -152.7062 -165.0988 5.1062 1.8044 10.7576

Report data Creative Commons License
This HTML file Creative Commons License