PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ga(iii)(pc)3(3-)r   3803 Ga(III)(ortho-C6H4O2)3(3-) (Geo)

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    #  Species Formula
  3793 Gallium hydroxideHOGa
  3794 Ga(III)O2C2 (BEZHAP) (Geo)C9H11O2Ga
  3795 Ga(III)O2C2 (BEZHAP)C9H11O2Ga
  3796 Ga(OH)3H3O3Ga
  3797 Ga(OH)3 (Geo)H3O3Ga
  3798 Trimethoxy gallium (Geo)C3H9O3Ga
  3799 Trimethoxy galliumC3H9O3Ga
  3800 Ga(III)O6 (ACACGA) (Geo)C15H21O6Ga
  3801 Ga(III)O6 (ACACGA)C15H21O6Ga
  3802 Ga(III)(ortho-C6H4O2)3(3-)C18H12O6Ga
  3803 Ga(III)(ortho-C6H4O2)3(3-) (Geo) C18H12O6Ga
  3804 Gallium (III) EDTA (Geo)C10H12N2O8Ga
  3805 Gallium (III) EDTAC10H12N2O8Ga
  3806 Ga(III)(EDTA) (EDTAGA01) (Geo)C10H15N2O9Ga
  3807 Ga(III)(EDTA) (EDTAGA01)C10H15N2O9Ga
  3808 Ga(III)O6(3-) (COKFIR) (Geo)C6O12Ga
  3809 Ga(III)O6(3-) (COKFIR)C6O12Ga
  3810 Gallium fluoride (Geo)FGa
  3811 Gallium fluorideFGa
  3812 Ga(III)C2F2(-) (CUPQUZ) (Geo)C2H6F2Ga
  3813 Ga(III)C2F2(-) (CUPQUZ)C2H6F2Ga


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.
  
 CHARGE=-3 PM7
Ga(III)(ortho-C6H4O2)3(3-)
 <Ga-O> GR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.05566200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.98536663 +1   81.5491310 +1    0.0000000 +0     1     2     0
  C     1.29087648 +1  113.3908668 +1    0.0458732 +1     3     1     2
  C     1.28347906 +1  111.4085727 +1    0.0389452 +1     2     1     3
  C     1.38479417 +1  123.4950497 +1  179.8576639 +1     4     3     1
  C     1.41916792 +1  119.4579808 +1  179.8755264 +1     6     4     3
  C     1.37428244 +1  120.9881624 +1    0.0413167 +1     7     6     4
  C     1.38876608 +1  124.0627508 +1  179.8717187 +1     5     2     1
  H     1.07379423 +1  120.3502481 +1 -179.9183618 +1     6     4     7
  H     1.07940251 +1  118.3807129 +1  179.9940975 +1     7     6     8
  H     1.08041981 +1  120.4567957 +1 -179.9794135 +1     8     7     6
  H     1.07329450 +1  120.1426814 +1   -0.0107885 +1     9     5     2
  O     1.99648652 +1   90.9403107 +1   95.7334403 +1     1     2     3
  O     1.99609438 +1  170.5851539 +1  -44.6662099 +1     1     2    14
  C     1.28887728 +1  112.2652289 +1   45.1270105 +1    15     1     2
  C     1.28852521 +1  112.2374176 +1 -173.2341343 +1    14     1     2
  C     1.38579591 +1  123.9664659 +1  179.9195082 +1    16    15     1
  C     1.41823520 +1  119.3840475 +1  179.8936679 +1    18    16    15
  C     1.37442937 +1  121.1278539 +1    0.0515943 +1    19    18    16
  C     1.38616916 +1  123.9803422 +1  179.8186603 +1    17    14     1
  H     1.07361719 +1  120.3579491 +1 -179.9185132 +1    18    16    19
  H     1.07987579 +1  118.3368170 +1  179.9891804 +1    19    18    20
  H     1.07996310 +1  120.5183599 +1 -179.9750689 +1    20    19    18
  H     1.07363513 +1  120.3289608 +1   -0.0343737 +1    21    17    14
  O     1.99550381 +1   95.9484421 +1  -90.7791767 +1     1     2     5
  O     1.99580252 +1   90.5330418 +1  -82.4071455 +1     1     2    26
  C     1.28864999 +1  112.2680144 +1   96.2011127 +1    27     1     2
  C     1.28909649 +1  112.2599430 +1  -89.9722074 +1    26     1     2
  C     1.38606038 +1  123.9858280 +1  179.6476328 +1    28    27     1
  C     1.41800587 +1  119.3865812 +1  179.9606830 +1    30    28    27
  C     1.37451543 +1  121.1389176 +1    0.0289566 +1    31    30    28
  C     1.38586603 +1  123.9834852 +1 -179.8783581 +1    29    26     1
  H     1.07359953 +1  120.3335645 +1 -179.9089202 +1    30    28    31
  H     1.07995820 +1  118.3387687 +1  179.9971892 +1    31    30    32
  H     1.07988133 +1  120.5245024 +1 -179.9804526 +1    32    31    30
  H     1.07366663 +1  120.3450489 +1   -0.0205143 +1    33    29    26