PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trimethyl gold(iii)
7800 Trimethyl gold(III)
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ΔHf: 84.7 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: 1.8 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
Trimethyl gold(III)
H=84.7 HR=PW91D D=1.78 DR=PW91D
Au 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 6.57394008 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09591403 +1 107.5564802 +1 0.0000000 +0 2 1 0
H 1.09605264 +1 107.4629786 +1 -115.4499571 +1 2 1 3
H 1.09597381 +1 0.0755918 +1 51.5596578 +1 2 1 4
C 2.17222094 +1 163.9202136 +1 -55.4163650 +1 1 2 4
C 7.26770500 +1 11.2692694 +1 122.1922421 +1 1 2 4
H 1.08352589 +1 102.1355176 +1 0.6114424 +1 6 1 2
H 1.08350595 +1 102.1327383 +1 120.0044485 +1 6 1 8
H 1.08355203 +1 102.1247372 +1 119.9989880 +1 6 1 9
H 1.09587802 +1 168.6988007 +1 -9.6113531 +1 7 1 2
H 1.09599019 +1 80.0285331 +1 148.5281701 +1 7 1 4
H 1.09612470 +1 77.3391043 +1 110.6071712 +1 7 1 12