GENERAL INFO

Title: /L2_META S3_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254765
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 2

JOB |

Energies

Energy Value Units
SCF Done: -3332.09615171 Eh
Zero-point correction 0.468074 Eh
Thermal correction to Energy 0.505909 Eh
Thermal correction to Enthalpy 0.506853 Eh
Thermal correction to Gibbs Free Energy 0.392908 Eh
Sum of electronic and zero-point Energies -3331.628078 Eh
Sum of electronic and thermal Energies -3331.590243 Eh
Sum of electronic and thermal Enthalpies -3331.589299 Eh
Sum of electronic and thermal Free Energies -3331.703243 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9130 2.3748 -9.1415 9.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4847 -182.7969 -217.7804 13.7662 6.0182 20.0091

Report data Creative Commons License
This HTML file Creative Commons License