1,4-diazabicyclo[2.2.2]octane
Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 473.33 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 483.25 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 88.32 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 121.57 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.60 | J mol-1 K-1 |
| Rotational | 114.73 | J mol-1 K-1 |
| Vibrational | 45.20 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 327.54 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 11.60 | kJ mol-1 |
Molecular Orbitals
- 1 -416.88 eV View
- 2 -416.87 eV View
- 3 -301.24 eV View
- 4 -301.24 eV View
- 5 -301.24 eV View
- 6 -301.23 eV View
- 7 -301.23 eV View
- 8 -301.23 eV View
- 9 -33.04 eV View
- 10 -30.14 eV View
- 11 -26.65 eV View
- 12 -26.65 eV View
- 13 -22.35 eV View
- 14 -22.05 eV View
- 15 -22.05 eV View
- 16 -18.34 eV View
- 17 -17.21 eV View
- 18 -17.21 eV View
- 19 -16.86 eV View
- 20 -14.69 eV View
- 21 -14.09 eV View
- 22 -14.09 eV View
- 23 -13.65 eV View
- 24 -13.65 eV View
- 25 -13.12 eV View
- 26 -13.12 eV View
- 27 -11.81 eV View
- 28 -10.84 eV View
- 29 -10.84 eV View
- 30 -9.25 eV View
- 31 -6.85 eV View
- 32 13.69 eV View
- 33 14.46 eV View
- 34 14.46 eV View
- 35 16.82 eV View
- 36 16.82 eV View
- 37 16.83 eV View
- 38 17.55 eV View
- 39 17.96 eV View
- 40 17.96 eV View
- 41 17.96 eV View
- 42 18.42 eV View
- 43 18.42 eV View
- 44 19.45 eV View
- 45 20.38 eV View
- 46 20.38 eV View
- 47 20.73 eV View
- 48 21.11 eV View
- 49 21.11 eV View
- 50 22.07 eV View
- 51 22.71 eV View
- 52 22.71 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 137.16 cm-1 View
- 2 335.74 cm-1 View
- 3 335.91 cm-1 View
- 4 448.25 cm-1 View
- 5 448.41 cm-1 View
- 6 576.07 cm-1 View
- 7 576.26 cm-1 View
- 8 638.75 cm-1 View
- 9 804.30 cm-1 View
- 10 836.47 cm-1 View
- 11 836.52 cm-1 View
- 12 838.13 cm-1 View
- 13 924.16 cm-1 View
- 14 943.38 cm-1 View
- 15 946.08 cm-1 View
- 16 946.14 cm-1 View
- 17 947.65 cm-1 View
- 18 992.34 cm-1 View
- 19 992.37 cm-1 View
- 20 1021.71 cm-1 View
- 21 1034.53 cm-1 View
- 22 1034.54 cm-1 View
- 23 1056.30 cm-1 View
- 24 1084.42 cm-1 View
- 25 1093.91 cm-1 View
- 26 1093.92 cm-1 View
- 27 1131.87 cm-1 View
- 28 1131.96 cm-1 View
- 29 1163.04 cm-1 View
- 30 1163.13 cm-1 View
- 31 1269.67 cm-1 View
- 32 1269.69 cm-1 View
- 33 1308.02 cm-1 View
- 34 1310.84 cm-1 View
- 35 1316.94 cm-1 View
- 36 1316.94 cm-1 View
- 37 1387.15 cm-1 View
- 38 1387.17 cm-1 View
- 39 1400.78 cm-1 View
- 40 1403.93 cm-1 View
- 41 1403.95 cm-1 View
- 42 1418.04 cm-1 View
- 43 2950.35 cm-1 View
- 44 2951.70 cm-1 View
- 45 2951.74 cm-1 View
- 46 2964.63 cm-1 View
- 47 2967.13 cm-1 View
- 48 2967.17 cm-1 View
- 49 3025.76 cm-1 View
- 50 3027.34 cm-1 View
- 51 3027.38 cm-1 View
- 52 3029.42 cm-1 View
- 53 3030.57 cm-1 View
- 54 3030.61 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 3.16 | kJ mol-1 |
| Polar Solvation Energy | -13.41 | kJ mol-1 |
| Nonpolar Solvation Energy | 16.55 | kJ mol-1 |
| Surface Area | 98.30 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.01 | Debye |