Research Article
Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione
Table 3
Thermodynamic properties and other electronic properties of 1,2-cyclobutanedione and cyclobutanone.
| | Parameter (unit) | Cyclobutanone | 1,2-Cyclobutanedione | | B3PW91 | B3LYP | B3PW91 | MP2 | LSDA |
| | Total thermal energy (KCal/Mol) | 60.352 | 48.535 | 48.702 | 49.361 | 47.49 | | Vibrational energy (Thermal) (KCal/Mol) | 58.574 | 46.758 | 46.925 | 47.584 | 45.713 | | Entropy (Cal mol−1 K−1) | 72.372 | 75.111 | 75.133 | 75.345 | 75.779 | | Rotational energy (Thermal) (KCal/Mol) | 0.889 | 0.889 | 0.889 | 0.889 | 0.889 | | Cv (Cal mol−1 K−1) | 16.947 | 19.004 | 18.932 | 18.687 | 19.504 | | Zero point energy (a.u.) | −231.153 | −305.236 | −305.121 | −304.368 | −303.613 | | Dipole moment (Debye) | 2.8438 | 3.7114 | 3.7599 | 3.5019 | 3.722 | | Homo-Lumo (eV) | 6.023 | | 3.889 | | |
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