Mihai Medeleanu
mihai.medeleanu@upt.ro
I have the following problem: when I compute the dipole moment for protonated amines (for instance methylammonium cation) I obtain a value ten times greater than with GAMESS-US or other quantum chemistry program. For the mentioned compound Firefly (8.1.1) gave me 15.5157 Debye (which in any case is a too big value!). For non-protonated amines the results are OK (same results on both programs). I used DFT B3LYP 6-31G.
Data for methylammonium cation:
! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$CONTRL SCFTYP=ROHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MULT=1 ICHARG=1 $END
$STATPT OPTTOL=0.0001 NSTEP=20 $END
$DATA
maH
C1
C 6.0 -4.04405 1.60919 -0.01255
N 7.0 -2.50801 1.70111 0.00782
H 1.0 -4.43069 0.72487 -0.54256
H 1.0 -4.44207 2.50496 -0.50704
H 1.0 -4.43860 1.59341 1.01009
H 1.0 -2.05318 1.66836 -0.91632
H 1.0 -2.04559 0.90265 0.50765
H 1.0 -2.14817 2.57106 0.42741
$END