WebMO Job Summary

395392: H2OBr(-1) bromide 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 BrH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2650.69583775 Hartree
Dipole Moment 19.2117 Debye
Server class (396965)
CPU time 22999.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 431.4533167 14.39173352053
b 0.4220622 0.01407847959
c 0.4216497 0.01406472007

Partial Charges

Atom Symbol Charge
1 Br -0.999994  
2 O -0.555517  
3 H 0.277759  
4 H 0.277753  

Coordinate Scan

Coordinate Energy (au)  
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Animation speed  
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Quote

I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)