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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2012 BETA VERSION(Version: 12.151M)
Fri Apr 8 18:32:48 2016
No. of days left = 0
Empirical Formula: C O = 2 atoms
LARGE CHARGE=-1
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 13.25835 KCAL/MOL = 55.47292 KJ/MOL
TOTAL ENERGY = -416.04014 EV
ELECTRONIC ENERGY = -644.83035 EV
CORE-CORE REPULSION = 228.79021 EV
GRADIENT NORM = 0.79825
DIPOLE = 0.94296 DEBYE POINT GROUP: C*v
(SZ) = 0.500000
(S**2) = 0.750502
NO. OF ALPHA ELECTRONS = 6
NO. OF BETA ELECTRONS = 5
CHARGE ON SYSTEM = -1
IONIZATION POTENTIAL = -1.129643 EV
ALPHA SOMO LUMO (EV) = 1.130 9.804
BETA SOMO LUMO (EV) = -3.109 10.218
MOLECULAR WEIGHT = 28.010
COSMO AREA = 58.13 SQUARE ANGSTROMS
COSMO VOLUME = 40.95 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 2 C 1 1.18991
O 2 C 1 0.00000
C 1 O 2 0.00000
SCF CALCULATIONS = 7
COMPUTATION TIME = 0.010 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
LARGE CHARGE=-1
Title
C -5.47137312 +1 -0.48773957 +1 0.00000522 +1 -0.2766
O -4.29651688 +1 -0.29906043 +1 -0.00000522 +1 -0.7234
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