Table 12. Ground-State Rotational Constants (A0, B0, and C0 in MHz), 14N-Nuclear Quadrupole Coupling Constants (χ in MHz), and Electric Dipole Moment Components (μ in debye) of the Six Most Stable Energy Minima of Aspartic Acida.
| Conformer | IIgt | IIg–t | Igt | I′g–t | III′gt | Ig–gc |
|---|---|---|---|---|---|---|
| Computedb | ||||||
| A0 | 2607.9 | 3412.3 | 2546.8 | 3372.8 | 2643.8 | 3192.2 |
| B0 | 1188.9 | 900.4 | 1202.1 | 904.2 | 1182.9 | 943.8 |
| C0 | 1057.1 | 762.5 | 1067.2 | 778.1 | 1055.9 | 781.4 |
| χaa | –3.7322 | –3.4040 | –0.2050 | 1.1611 | –0.2629 | –4.1388 |
| χbb | 2.7326 | 1.4552 | –0.2987 | 2.7491 | –0.3570 | 2.5722 |
| χcc | 0.9996 | 1.9488 | 0.5037 | –3.9102 | 0.6199 | 1.5665 |
| μa | 2.3532 | 3.6076 | 1.0967 | 0.5375 | 0.3702 | –5.2042 |
| μb | 4.1392 | 2.1025 | 1.2332 | –1.8804 | 0.5037 | 1.1751 |
| μc | –2.1974 | 1.4410 | 1.7069 | –0.7507 | 0.2090 | –0.6972 |
| ΔG0 | 0.0 | 0.3 | 50.4 | 123.1 | 234.1 | 247.1 |
| Expc | P | N | M | L | Q | O |
|---|---|---|---|---|---|---|
| A0 | 2612.20878(26) | 3416.43489(66) | 2553.85523(70) | 3378.20873(26) | 2651.953(31) | 3198.861(19) |
| B0 | 1191.01132(17) | 902.904474(79) | 1205.08478(10) | 907.373507(28) | 1183.51697(30) | 945.84803(7) |
| C0 | 1057.33169(16) | 764.631177(96) | 1069.14318(10) | 780.042139(32) | 1054.98929(34) | 781.75139(18) |
| χaa | –3.5601(63) | –3.3602(87) | –0.2774(35) | 0.9560(35) | –0.295(27) | –3.995(19) |
| χbb | 2.6538(54) | 1.4823(73) | –0.2640(35) | 2.7296(23) | –0.350(45) | 2.524(32) |
| χcc | 0.9064(54) | 1.8778(73) | 0.5414(35) | –3.6856(23) | 0.645(45) | 1.470(32) |
a
The computed relative free energies at room temperature (ΔG0 in cm–1) are also reported.
b
Computed data are at the rDSD level (including LRA corrections for equilibrium rotational constants) except for electronic energies (junChSF12) and vibrational corrections to equilibrium rotational constants (B3).
c
Standard errors are shown in parentheses in units of the last digits.