Molecule Calculator (MolCalc)

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -382.53 eV View
2 -375.38 eV View
3 -375.38 eV View
4 -1.74 eV View
5 4.10 eV View
6 13.66 eV View
7 16.51 eV View
8 18.11 eV View
9 19.17 eV View
10 23.04 eV View
11 25.48 eV View
12 28.69 eV View
13 39.79 eV View
14 47.90 eV View
15 63.08 eV View

Calculation failed

SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 60 ITERATIONS
--
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 60 ITERATIONS
--
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 60 ITERATIONS