WebMO Job Summary

395388: H2OF(-1) fluoride 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 FH2O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -176.351029117 Hartree
Dipole Moment 26.3217 Debye
Server class (396961)
CPU time 8839.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 430.6778428 14.36586649555
b 0.5318897 0.01774193065
c 0.5312337 0.01772004885

Partial Charges

Atom Symbol Charge
1 F -1.000000  
2 O -0.553402  
3 H 0.276699  
4 H 0.276703  

Coordinate Scan

Coordinate Energy (au)  
2.200000 -176.384962  
2.232000 -176.38803  
2.264000 -176.390434  
2.296000 -176.392262  
2.328000 -176.3936  
2.360000 -176.394526  
2.392000 -176.395105  
2.424000 -176.395391  
2.455999 -176.395438  
2.488000 -176.395294  
2.520000 -176.394996  
2.552000 -176.394576  
2.584000 -176.394057  
2.616000 -176.39346  
2.648000 -176.3928  
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2.712000 -176.391345  
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6.424000 -176.354548  
6.456000 -176.354488  
6.488000 -176.35443  
6.520000 -176.354372  
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6.616000 -176.354204  
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6.712000 -176.354045  
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6.872000 -176.353795  
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7.000000 -176.353608  
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7.256000 -176.353265  
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8.024000 -176.352433  
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8.152000 -176.352317  
8.184000 -176.352289  
8.216000 -176.352261  
8.248000 -176.352234  
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8.312000 -176.352181  
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8.376000 -176.352128  
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8.440000 -176.352077  
8.472000 -176.352052  
8.504000 -176.352027  
8.536000 -176.352003  
8.568000 -176.351978  
8.600000 -176.351954  
8.632000 -176.35193  
8.664000 -176.351907  
8.696000 -176.351884  
8.728000 -176.35186  
8.760000 -176.351838  
8.792000 -176.351815  
8.824000 -176.351793  
8.856000 -176.351771  
8.888000 -176.351749  
8.920000 -176.351727  
8.952000 -176.351706  
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9.016000 -176.351664  
9.048000 -176.351644  
9.080000 -176.351623  
9.112000 -176.351603  
9.144000 -176.351583  
9.176000 -176.351564  
9.208000 -176.351544  
9.240000 -176.351525  
9.272000 -176.351506  
9.304000 -176.351487  
9.336000 -176.351468  
9.368000 -176.35145  
9.400000 -176.351432  
9.432000 -176.351414  
9.464000 -176.351396  
9.496000 -176.351378  
9.528000 -176.35136  
9.560000 -176.351343  
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9.624000 -176.351309  
9.656000 -176.351292  
9.688000 -176.351275  
9.720000 -176.351259  
9.752000 -176.351242  
9.784000 -176.351226  
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9.912000 -176.351163  
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10.008000 -176.351117  
10.040000 -176.351102  
10.072000 -176.351087  
10.104000 -176.351072  
10.136000 -176.351058  
10.168000 -176.351043  
10.200000 -176.351029  
Animation speed  
Loop  

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.