WebMO Job Summary

395391: H2OCl(-1) chloride water 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 EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry ClH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -536.766204315 Hartree
Dipole Moment 22.7934 Debye
Server class (396964)
CPU time 17615.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 430.8703846 14.37228899868
b 0.4393495 0.01465512184
c 0.4389020 0.01464019485

Partial Charges

Atom Symbol Charge
1 Cl -1.000000  
2 O -0.553909  
3 H 0.276967  
4 H 0.276942  

Coordinate Scan

Coordinate Energy (au)  
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Animation speed  
Loop  

Quote

ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.