This is the recently synthesized Hexamethyl-Radialene-6,
C18H24. The total energy of -693.32467 hartrees is
the minimum energy in the search space of 18 structural parameters. The
calculation lasts about 5 min.
Using a new feature of Kimball.exe an input file
for Gaussian94
has been automatically generated and executed. The results are summarized
and compared in the table below.
Hexamethylradialene-6 - Energies (Hartree) -------------------------------------------------------------------------------------- Kimball.exe G94W RHF/6-31g G94W RHF/6-31g opt One electron energy : -3641.2904 -3659.395995 -3504.571887 Two electron energy : 1577.8426 1596.063442 1518.348836 Nuclear repulsion Energy : 1369.1231 1369.123750 1291.097764 ---------- ------------ ------------ Total Energy Etot : -694.32467 -694.208803 -695.125287 Nucleus-Electron pot.Energy Vne : -4335.5693 -4358.957800 -4200.701596 Electron-Electron pot.Energy Vee : 1577.8426 1596.063442 1518.348836 Nucleus-Nucleus pot.Energy Vnn : 1369.1231 1369.123750 1291.097764 ---------- ------------ ------------ Total potential energy V : -1388.6036 -1393.770608 -1391.254996 Total kinetic energy T : 694.27894 699.561806 696.129712 Virial ratio -V/T : 2.000066 1.992348 1.9986 Electronic energy Eel : -2063.4478 -2063.332552 -1986.223052 Electron potential Vel : -2757.7267 -2762.894358 -2682.352764 CPU time (300 MHz Pentium II) : 5' 10" 1h 9' 7" 24h 02'02" Hexamethylradialene-6 - Cartesian Coordinates (used by 1. G94W calc.) 42 C 0.78064769 -1.352118 0. C -0.7766702 -1.352118 0. C -1.5553162 -3.4397231E-3 0. C -0.77663669 1.3452252 0. C 0.78067597 1.3451896 0. C 1.5592937 -3.511075E-3 0. C 2.8343232 -3.4429531E-3 0. C 1.4183172 2.4493245 0. C -1.4142273 2.4493893 0. C -2.8303457 -3.3131825E-3 0. C -1.4140922 -2.4563794 0. C 1.4180697 -2.4563794 0. H 3.3023679 -0.9944837 0. H 2.5105908 2.3589593 0. H -0.78999695 3.3502579 0. H -3.2982391 0.98779901 0. H -2.5063838 -2.3662311 0. H 0.79370183 -3.3571527 0. C -2.9223485 2.2823292 0. C 3.4437267 1.3861491 0. C -0.51533462 -3.6789069 0. H -3.3742929 3.2992219 0. H -3.199156 1.7181881 0.91839364 H -3.199156 1.7181881 -0.91839364 H 4.550352 1.2690812 0. H 3.0935779 1.9079473 0.91839364 H 3.0935779 1.9079473 -0.91839364 H -1.1700036 -4.5787586 0. H 0.11162899 -3.6365491 0.91839364 H 0.11162899 -3.6365491 -0.91839364 C 0.51980224 3.6720303 0. C 2.9262164 -2.2895496 0. C -3.4399614 -1.3928122 0. H 1.1746498 4.571752 0. H -0.10716976 3.629797 0.91839364 H -0.10716976 3.629797 -0.91839364 H 3.3780055 -3.3065112 0. H 3.20311 -1.7254508 0.91839364 H 3.20311 -1.7254508 -0.91839364 H -4.5465688 -1.2755753 0. H -3.0898922 -1.9146638 0.91839364 H -3.0898922 -1.9146638 -0.91839364