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

methyl gold(iii) difluoride   7829 Methyl gold(III) difluoride

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    #  Species Formula
  7819 Dimethyl gold(III) hydroxide (Geo)C2H7OAu
  7820 Dimethyl gold(III) hydroxideC2H7OAu
  7821 Gold(I)(H2O)2 (Geo)H4O2Au
  7822 Gold(I)(H2O)4H8O4Au
  7823 Gold(I)(H2O)4 (Geo)H8O4Au
  7824 Gold tetracarbonyl, cation (Geo)C4O4Au
  7825 Gold tetracarbonyl, cationC4O4Au
  7826 Gold(I) fluoride (Geo)FAu
  7827 Gold(I) fluorideFAu
  7828 Methyl gold(III) difluoride (Geo)CH3F2Au
  7829 Methyl gold(III) difluoride CH3F2Au
  7830 Gold(III) trifluoride (Geo)F3Au
  7831 Gold(III) trifluorideF3Au
  7832 Gold(III) tetrafluoride, anion (Geo)F4Au
  7833 Gold(III) tetrafluoride, anionF4Au
  7834 Gold(III) difluoride thiol (Geo)HF2SAu
  7835 Gold(III) difluoride thiolHF2SAu
  7836 Au(Me2S)2C4H12S2Au
  7837 Au(Me2S)2 (Geo)C4H12S2Au
  7838 Au(I)S2(+) (AFAWUZ) (Geo)C2H8N4S2Au
  7839 Au(I)S2(+) (AFAWUZ)C2H8N4S2Au


ΔHf: -10.0 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.
Dipole: 2.5 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.
  
 UHF PM7
Methyl gold(III) difluoride
 D=2.462 DR=PW91D H=-10.0 HR=PW91D
 Au     0.00210748 +1   0.05149988 +1   0.00028955 +1
  F     1.61504477 +1   0.04697214 +1   0.00049388 +1
  F    -1.60538118 +1   0.13117566 +1   0.00057068 +1
  C    -0.09543624 +1  -2.10893927 +1  -0.01836822 +1
  H     0.94009617 +1  -2.43866016 +1  -0.01122990 +1
  H    -0.63089149 +1  -2.32444753 +1  -0.93928467 +1
  H    -0.64873511 +1  -2.34053068 +1   0.88757320 +1