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

methyl gold(i)   7799 Methyl gold(I)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7789 Pt(II)2Br6(2-) (ETABPT) (Geo)Br6Pt2
  7790 Pt(II)2Br6(2-) (ETABPT)Br6Pt2
  7791 Platinum tetramerPt4
  7792 Platinum tetramer (Geo)Pt4
  7793 Pt6Pt6
  7794 Pt6 (Geo)Pt6
  7795 Gold, cationAu
  7796 Gold, atomAu
  7797 AuH (Geo)HAu
  7798 Methyl gold(I) (Geo)CH3Au
  7799 Methyl gold(I) CH3Au
  7800 Trimethyl gold(III)C3H9Au
  7801 Amino gold(I)H2NAu
  7802 Amino gold(I) (Geo)H2NAu
  7803 Dimethyl gold(III) amine (Geo)C2H8NAu
  7804 Dimethyl gold(III) amineC2H8NAu
  7805 Gold(I) di-cyanide, anion (Geo)C2N2Au
  7806 Au(I)(CN)2(-) (JEYXAM) (Geo)C2N2Au
  7807 Gold(I) di-cyanide, anionC2N2Au
  7808 Au(I)C2 (CYMIAU) (Geo)C3H3N2Au
  7809 Triamino gold(III) (Geo)H6N3Au


ΔHf: 67.3 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.
Dipole: 0.5 Debye,     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
Methyl gold(I)
 H=67.3 HR=PW91D D=0.461 DR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17123937 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.08345283 +1  102.2199871 +1    0.0000000 +0     2     1     0
  H     1.08344017 +1  102.2180865 +1  120.0182279 +1     2     1     3
  H     1.08345162 +1  102.2004536 +1  119.9934900 +1     2     1     4