|
|
DHf: -193.0 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 3.6 eV, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
UHF QUINTET Ru(Acac)2.2H2O I=3.646 IR=PW91D H=-193 HR=PW91D Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 1.96637153 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 1.91509809 +1 82.2147080 +1 0.0000000 +0 1 2 0 0.0000 O 1.99306711 +1 92.3010513 +1 -167.4691380 +1 1 3 2 0.0000 O 2.00132287 +1 99.2127528 +1 164.0738446 +1 1 2 3 0.0000 O 2.13741209 +1 125.2433019 +1 69.3644015 +1 1 2 5 0.0000 O 3.54399783 +1 49.7493784 +1 -56.0510944 +1 1 2 6 0.0000 C 1.33094223 +1 135.2723429 +1 8.3415188 +1 2 1 3 0.0000 C 1.39307000 +1 121.2949722 +1 -13.0477064 +1 8 2 1 0.0000 C 1.33019748 +1 136.9400594 +1 2.3300479 +1 3 1 2 0.0000 C 1.49249228 +1 114.8274170 +1 -177.4424243 +1 8 2 9 0.0000 C 1.49204479 +1 114.7081898 +1 172.5773658 +1 10 3 1 0.0000 H 1.08514075 +1 119.3655632 +1 -174.3380079 +1 9 8 2 0.0000 H 1.09800400 +1 111.0575339 +1 110.7748377 +1 11 8 2 0.0000 H 1.09660447 +1 111.5667137 +1 120.4189210 +1 11 8 14 0.0000 H 1.10050616 +1 111.0733950 +1 120.2483634 +1 11 8 15 0.0000 H 1.09693253 +1 111.2639995 +1 120.2731009 +1 12 10 3 0.0000 H 1.09925595 +1 110.5632814 +1 -119.7924345 +1 12 10 17 0.0000 H 1.09711914 +1 111.2580357 +1 -119.7447324 +1 12 10 18 0.0000 H 0.98290938 +1 55.1929835 +1 0.8896171 +1 7 1 2 0.0000 H 0.98423953 +1 51.2514383 +1 -158.1266065 +1 7 1 20 0.0000 C 1.33112088 +1 126.3028618 +1 -40.3033774 +1 4 1 5 0.0000 C 1.39682925 +1 122.6304246 +1 32.2769376 +1 22 4 1 0.0000 C 1.33664705 +1 127.9867141 +1 -129.6143340 +1 5 1 2 0.0000 H 1.04368874 +1 107.3050099 +1 174.5976800 +1 6 1 2 0.0000 H 1.04064580 +1 108.3489578 +1 112.5718701 +1 6 1 25 0.0000 C 1.49249710 +1 114.7334644 +1 156.0214485 +1 24 5 1 0.0000 H 1.09831441 +1 110.9366771 +1 -109.9005328 +1 27 24 5 0.0000 H 1.09966952 +1 111.1832329 +1 119.1484071 +1 27 24 28 0.0000 H 1.09622703 +1 111.7269575 +1 120.5193209 +1 27 24 29 0.0000 H 1.08665199 +1 118.5500785 +1 177.3843217 +1 23 22 4 0.0000 C 1.49561544 +1 114.7970630 +1 178.1806252 +1 22 4 23 0.0000 H 1.09610216 +1 111.4751819 +1 -118.0478357 +1 32 22 4 0.0000 H 1.09680542 +1 111.2162436 +1 -120.4935121 +1 32 22 33 0.0000 H 1.09881618 +1 110.4622789 +1 -119.4838186 +1 32 22 34 0.0000