| Structural parameters |
DMP |
DPC |
| SCF energy (Hartrees) |
-613.665 |
-958.735 |
| Total energy (thermal), Etotal (kcal mol-1) |
170.819 |
143.746 |
| Heat capacity at const. volume, Cv (calmol-1K-1)
|
49.823 |
44.301 |
| Entropy, S (cal mol-1K-1) |
110.425 |
104.168 |
| Vibrational energy , Evib(kcalmol-1) |
169.042 |
141.969 |
| Zero-point vibrational energy, E0 (kcal mol-1) |
162.893 |
136.775 |
| Electronegativity (χ) |
6.7234 |
6.5588 |
| Chemical potential (μ ) |
-6.7234 |
-6.5588 |
| Hardness (η) |
1.8152 |
1.6693 |
| softness (S) |
0.275 |
0.30 |
| Electrophilicity index (ω) |
12.452 |
12.885 |
| Rotational constants (GHz) |
| A |
1.23635 |
1.22054 |
| B |
0.49138 |
0.50116 |
| C |
0.39461 |
0.38465 |
| Dipole moment (Debye)
|
| µx |
-0.0516 |
0.7361 |
| µy |
-0.9404 |
-1.1326 |
| µz |
0.5059 |
-0.0901 |
| µtotal |
1.0691 |
1.3538 |
