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
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