SUMMARY OF RM1 CALCULATION
MOPAC2009 (Version: 9.189L)
Wed Dec 16 13:24:27 2009
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 = -123.48121 KJ
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 = 0.030 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