MacSPARTAN semi-empirical program: Release 1.0

 CH2CL2                                                                     
 Frequency
 AM1
 Number of basis functions:  14
 Number of electrons:  20
 Total molecular charge:  0
 Multiplicity: 1
 Point group: C2V
 Number of independent degrees of freedom:   4

                Cartesian Coordinates (Angstroms)

    Atom         X             Y             Z     
    ----   ------------- ------------- -------------
    Cl  1    -1.4516957     0.0000000    -0.2127640
    C   2     0.0000000     0.0000000     0.7488403
    H   3     0.0000000     0.9233869     1.3704675
    Cl  4     1.4516957     0.0000000    -0.2127640
    H   5     0.0000000    -0.9233869     1.3704675

 Heat of Formation:      -25.849 kcal/mol

  Estimating Force Constant matrix by central-differences


  Hessian Estimation Complete

 Normal Modes and Vibrational Frequencies (cm-1)


             315.02                 773.03                 862.74
               A1                     A1                     B1 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.624  0.000  0.136   -0.331  0.000 -0.255    0.000  0.114  0.000
   2   0.000  0.000 -0.395    0.000  0.000  0.765   -0.001 -0.526  0.000
   3   0.000  0.003 -0.117    0.000  0.011  0.181    0.000  0.235 -0.542
   4   0.624  0.000  0.136    0.331  0.000 -0.255    0.000  0.114  0.000
   5   0.000 -0.003 -0.117    0.000 -0.011  0.181    0.000  0.235  0.542


             874.45                1056.07                1214.57
               B2                     A2                     B2 
         X      Y      Z        X      Y      Z        X      Y      Z
   1   0.276  0.000  0.196    0.000 -0.076  0.000   -0.019  0.000 -0.061
   2  -0.842  0.000  0.000    0.000  0.000  0.000   -0.320  0.000  0.000
   3  -0.176  0.000  0.000    0.703  0.000  0.000    0.667  0.000  0.000
   4   0.276  0.000 -0.196    0.000  0.076  0.000   -0.019  0.000  0.061
   5  -0.176  0.000  0.000   -0.703  0.000  0.000    0.667  0.000  0.000


            1327.08                3036.42                3077.30
               A1                     B1                     A1 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.021  0.000 -0.013    0.000 -0.003  0.000   -0.005  0.000 -0.004
   2   0.000  0.000 -0.278    0.000 -0.309  0.000    0.000  0.000 -0.196
   3   0.000 -0.390  0.556    0.000  0.550  0.387    0.000  0.590  0.364
   4   0.021  0.000 -0.013    0.000 -0.003  0.000    0.005  0.000 -0.004
   5   0.000  0.390  0.556    0.000  0.550 -0.387    0.000 -0.590  0.364




  Zero-point vibrational energy:   17.922 kcal/mol


  Standard thermodynamic quantities at 298.15 K  and 1.00 atm

        Enthalpy (kcal/mol)  Entropy (cal/mol.K)
        -------------------  --------------------
Trans         0.89                39.20
 Rot          0.89                22.95
 Vib         18.34                 2.02
Total        20.12                64.17


     Mulliken and electrostatic fit
     charges (electrons)

     atom     Mulliken     electro fit
     ----    -----------   -----------

     Cl 1    -0.077035     -0.064372
     C  2    -0.103451     -0.211763
     H  3     0.128760      0.170253
     Cl 4    -0.077035     -0.064372
     H  5     0.128760      0.170253


     Dipole moments from Mulliken and electrostatic
     fit charges and from wavefunction (debyes)

     comp   Mulliken    electro fit    actual   
    -----  -----------  -----------  -----------

      X      0.0000       0.0000       0.0000
      Y      0.0000       0.0000       0.0000
      Z      1.4803       1.6111       1.5035
    Total    1.4803       1.6111       1.5035


Time for Semi Empirical Engine     CPU: 000:00:04.05  Wall: 000:00:05.55
Time for Properties Engine         CPU: 000:00:02.34  Wall: 000:00:03.51

Time for ch2cl2                    CPU: 000:00:06.39  Wall: 000:00:09.46

To return