NFN

Basis Set

HF/3-21G*

DFT/3-21G*

Total energy (Thermal), E_total (kcal/mol)

207.857

194.841

Vibrational energy, E_vib (kcal/mol)

206.07

193.06

Zero point vibrational energy (kcal/mol)

195.957

181.934

Rotational Constants (GHz)

X

0.5957

0.56367

Y

0.1036

0.10476

Z

0.09049

0.09053

Specific heat, C_v (Cal/mol/K)

72.819

79.270

Entropy, S (Cal/mol/K)

144.733

150.341

Dipole moment, µ (Debye)

µ_x

−13.9605

−12.6294

µ_y

5.1207

3.8068

µ_z

0.3809

0.2618

µ_Total

14.874

13.1933