SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Thu Nov 22 13:23:26 2012 No. of days left = 349 Empirical Formula: C H2 O = 4 atoms RM1 Formaldehyde GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -29.51272 KCAL/MOL = -123.48121 KJ/MOL TOTAL ENERGY = -469.62079 EV ELECTRONIC ENERGY = -863.15339 EV CORE-CORE REPULSION = 393.53260 EV GRADIENT NORM = 0.52870 DIPOLE = 2.20347 DEBYE POINT GROUP: C2v NO. OF FILLED LEVELS = 6 IONIZATION POTENTIAL = 10.561568 EV HOMO LUMO ENERGIES (EV) = -10.562 0.905 MOLECULAR WEIGHT = 30.026 COSMO AREA = 60.93 SQUARE ANGSTROMS COSMO VOLUME = 42.77 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 4 O 2 2.03265 H 3 O 2 1.63881 O 2 C 1 0.00229 SCF CALCULATIONS = 17 COMPUTATION TIME = 0.019 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 Formaldehyde C 0.05595194 +1 -0.0478627 +1 -0.0687489 +1 0.2092 O 1.21144707 +1 7.1055105 +1 -6.5432010 +1 1 0 0 -0.2816 H 1.09804505 +1 123.2388960 +1 39.2649561 +1 1 2 0 0.0362 H 1.09823505 +1 123.2236096 +1 -179.5719763 +1 1 2 3 0.0362