Accuracy

ga(iii)o2c2 (bezhap)   3793 Ga(III)O2C2 (BEZHAP)

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    #  Species Formula
  3783 Trimethyl gallium (Geo)C3H9Ga
  3784 Trimethyl galliumC3H9Ga
  3785 Triethyl gallium (Geo)C6H15Ga
  3786 TriethylgalliumC6H15Ga
  3787 Ga(III)(C6)(+) (CUTTUG) (Geo)C12H18Ga
  3788 Ga(III)(C6)(+) (CUTTUG)C12H18Ga
  3789 TributylgalliumC12H27Ga
  3790 Gallium oxideOGa
  3791 Gallium hydroxideHOGa
  3792 Ga(III)O2C2 (BEZHAP) (Geo)C9H11O2Ga
  3793 Ga(III)O2C2 (BEZHAP) C9H11O2Ga
  3794 Ga(OH)3H3O3Ga
  3795 Ga(OH)3 (Geo)H3O3Ga
  3796 Trimethoxy gallium (Geo)C3H9O3Ga
  3797 Trimethoxy galliumC3H9O3Ga
  3798 Ga(III)O6 (ACACGA) (Geo)C15H21O6Ga
  3799 Ga(III)O6 (ACACGA)C15H21O6Ga
  3800 Ga(III)(ortho-C6H4O2)3(3-)C18H12O6Ga
  3801 Ga(III)(ortho-C6H4O2)3(3-) (Geo)C18H12O6Ga
  3802 Gallium (III) EDTA (Geo)C10H12N2O8Ga
  3803 Gallium (III) EDTAC10H12N2O8Ga


ΔHf: -83.4 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.
  
 PM7
Ga(III)O2C2 (BEZHAP)
 H=-83.4 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.96454003 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96470041 +1  135.6427897 +1    0.0000000 +0     1     2     0
  O     1.98169492 +1  106.9390382 +1 -138.5757160 +1     1     2     3
  C     2.32407823 +1   80.4349148 +1 -104.3269640 +1     4     1     2
  C     1.39534749 +1  157.2525035 +1 -178.1305419 +1     5     4     1
  C     1.38196902 +1  128.5274547 +1   -2.5300228 +1     6     5     4
  C     1.38912295 +1  129.8591571 +1    0.0918067 +1     7     6     5
  C     1.38873511 +1  128.7403235 +1    0.3778473 +1     8     7     6
  C     1.38238924 +1  129.8530376 +1    0.0643673 +1     9     8     7
  C     1.27276576 +1  116.4401962 +1    0.3504774 +1     4     1     5
  H     1.09002927 +1  109.9314914 +1  117.3088474 +1     2     1     3
  H     1.08811358 +1  110.9364150 +1 -120.3419725 +1     2     1    12
  H     1.08999666 +1  109.9465420 +1 -120.3223936 +1     2     1    13
  H     1.08979218 +1  110.1475854 +1 -162.0927253 +1     3     1     2
  H     1.08855934 +1  110.6348117 +1  120.0453347 +1     3     1    15
  H     1.08944692 +1  110.1253636 +1  120.4671270 +1     3     1    16
  H     1.10133198 +1  114.2949539 +1 -179.7699371 +1     6     5     7
  H     1.10703142 +1  115.0063879 +1 -179.9260023 +1     7     6     8
  H     1.09841037 +1  115.6107642 +1  179.9235073 +1     8     7     9
  H     1.10709739 +1  115.1335074 +1  179.8812264 +1     9     8    10
  H     1.10140565 +1  117.2385053 +1  179.6532584 +1    10     9     8
  O     1.27237289 +1   83.9514174 +1  178.2886582 +1     5     4     6