WebMO Job Summary

385784: H2Cl2 HCl dimer Cs, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry Cl2H2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -921.671517018 Hartree
Dipole Moment 1.7588 Debye
Server class (387367)
CPU time 5867.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 302.3627150 10.08573454506
b 0.8966648 0.02990951827
c 0.8940136 0.02982108376

Partial Charges

Atom Symbol Charge
1 Cl -0.193051  
2 Cl -0.197530  
3 H 0.197982  
4 H 0.192599  

Coordinate Scan

Coordinate Energy (au)  
3.700000 -921.673185  
3.720000 -921.673235  
3.740000 -921.673276  
3.759999 -921.67331  
3.780000 -921.673337  
3.799999 -921.673358  
3.819999 -921.673373  
3.840000 -921.673383  
3.859999 -921.673388  
3.879999 -921.673389  
3.899999 -921.673386  
3.919999 -921.673379  
3.939999 -921.673369  
3.959999 -921.673355  
3.979999 -921.673339  
3.999999 -921.673321  
4.019999 -921.6733  
4.039999 -921.673278  
4.059999 -921.673253  
4.079999 -921.673227  
4.099999 -921.6732  
4.119999 -921.673171  
4.139999 -921.673142  
4.159999 -921.673111  
4.179999 -921.67308  
4.199999 -921.673048  
4.220000 -921.673015  
4.240000 -921.672982  
4.260000 -921.672949  
4.280000 -921.672915  
4.300000 -921.672881  
4.320000 -921.672848  
4.340000 -921.672814  
4.360000 -921.67278  
4.380000 -921.672747  
4.400000 -921.672713  
4.420000 -921.67268  
4.440000 -921.672647  
4.460000 -921.672615  
4.480000 -921.672583  
4.500000 -921.672551  
4.520000 -921.67252  
4.540000 -921.672489  
4.560000 -921.672458  
4.580000 -921.672428  
4.600000 -921.672399  
4.620000 -921.67237  
4.640000 -921.672342  
4.660000 -921.672314  
4.680000 -921.672286  
4.700000 -921.67226  
4.720000 -921.672233  
4.740000 -921.672208  
4.760000 -921.672182  
4.780000 -921.672158  
4.800000 -921.672134  
4.819999 -921.67211  
4.840001 -921.672087  
4.860001 -921.672064  
4.880000 -921.672042  
4.900000 -921.672021  
4.920000 -921.672  
4.940001 -921.671979  
4.960000 -921.671959  
4.980001 -921.67194  
5.000000 -921.671921  
5.020000 -921.671902  
5.040000 -921.671884  
5.060001 -921.671866  
5.080001 -921.671849  
5.100000 -921.671832  
5.120001 -921.671816  
5.140000 -921.6718  
5.160000 -921.671784  
5.180000 -921.671769  
5.200000 -921.671754  
5.220000 -921.67174  
5.240000 -921.671726  
5.260000 -921.671712  
5.280000 -921.671699  
5.300000 -921.671686  
5.320001 -921.671673  
5.340000 -921.671661  
5.360001 -921.671649  
5.380000 -921.671637  
5.399999 -921.671626  
5.419999 -921.671615  
5.439999 -921.671604  
5.460001 -921.671593  
5.479999 -921.671583  
5.499999 -921.671573  
5.520001 -921.671563  
5.540000 -921.671553  
5.560000 -921.671544  
5.580001 -921.671535  
5.600000 -921.671526  
5.619999 -921.671517  
Animation speed  
Loop  

Quote

LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE