PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru(co)3(c3h6)i
5987 Ru(CO)3(C3H6)I
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ΔHf: -91.8 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: 5.3 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.
GNORM=2 PM7
Ru(CO)3(C3H6)I
D=5.331 DR=PW91D H=-91.8 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.51507997 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.79350368 +1 169.5225963 +1 180.0000000 +0 1 2 0
C 1.98482044 +1 97.9565047 +1 131.6789007 +1 1 2 3
C 1.93759962 +1 102.2485149 +1 93.6505913 +1 1 2 4
C 1.99573920 +1 82.8521702 +1 89.7900814 +1 1 2 5
O 1.15010943 +1 131.3122035 +1 177.6307678 +1 4 2 1
O 1.15545134 +1 130.5693397 +1 -179.3109529 +1 5 2 1
O 1.14921044 +1 123.2858631 +1 -178.3963716 +1 6 2 1
C 1.34264671 +1 76.4651348 +1 98.4860310 +1 2 1 4
C 1.46923736 +1 119.2029574 +1 -19.8352209 +1 10 2 1
H 1.11518296 +1 52.4907505 +1 -154.5143191 +1 2 1 10
H 1.07887360 +1 151.8707256 +1 -65.3934376 +1 2 1 12
H 1.09135795 +1 122.7932517 +1 177.4065523 +1 10 2 11
H 1.08692985 +1 116.1066767 +1 -90.5959969 +1 11 10 2
H 1.09203073 +1 116.8718765 +1 -131.1737004 +1 11 10 15