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Avogadro

avogadro teori

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6 views

Avogadro

avogadro teori

Uploaded by

kippo1342
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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Taufik Novanda

3211111016

CH3CH2Br + H2O CH3CH2OH +HBr

∆ H reaksi=∆ H produk−∆ H reaktan

∆ H reaksi=(18,9208+0)− ( 0,906556+0 )

∆ H reaksi=(18,9208)−( 0,906556 )

∆ H reaksi=18,014244
1.a Gaussian CH3CH2Br(z-matriks(compact)) task dft optimize

#n B3LYP/6-31G(d) Opt
2.a Gaussian H2O(z-matriks(compact))
CH3CH2Br
#n B3LYP/6-31G(d) Opt
01
C H2O
C 1 1.51085
H 1 1.09523 2 111.34838 01
H 1 1.09523 2 111.34838 3 239.65635 O
H 1 1.09446 2 110.23671 3 119.82818 H 1 0.99025
Br 2 1.94448 1 109.89407 3 60.17181 H 1 0.99025 2 104.51006
H 2 1.09286 1 111.64067 3 301.71268
H 2 1.09286 1 111.64067 3 178.63093

1.a Nwchem CH3CH2Br(z- 2.b Nwchem H2O(z-matriks(compact))


matriks(compact))
echo
echo
start molecule
start molecule
title "H2O"
title "CH3CH2Br"
charge 0
charge 0
geometry units angstroms print zmatrix
geometry units angstroms print zmatrix
O1
C1
H2 O1 0.99025
C2 C1 1.51085
H3 O1 0.99025 H2 104.51006
H3 C1 1.09523 C2 111.34838
end
H4 C1 1.09523 C2 111.34838 H3
239.65635
basis
H5 C1 1.09446 C2 110.23671 H3
* library 6-31G*
119.82818
end
Br6 C2 1.94448 C1 109.89407 H3
60.17181
dft
H7 C2 1.09286 C1 111.64067 H3
xc b3lyp
301.71268
mult 1
H8 C2 1.09286 C1 111.64067 H3
end
178.63093
end
task dft optimize
basis
* library 6-31G*
end

dft
xc b3lyp
mult 1
end
3.a Gaussian CH3CH2OH (z-matriks(compact)) end

#n B3LYP/6-31G(d) Opt task dft optimize

CH3CH2OH 4.a Gaussian HBr(z-matriks(compact))

01 #n B3LYP/6-31G(d) Opt
C
C 1 1.51460 HBr
H 1 1.09496 2 110.71565
H 1 1.09496 2 110.59220 3 241.69742 01
H 1 1.09357 2 110.88484 3 120.83989 Br
O 2 1.42019 1 109.97732 3 59.79520 H 1 1.52896
H 2 1.09420 1 111.02648 3 299.42930
H 2 1.09386 1 110.48331 3 179.14391 4.b Nwchem HBr(z-matriks(compact))
H 6 0.97238 2 107.53586 1 299.75215 echo

3.b Nwchem CH3CH2OH(z-matriks(compact) start molecule


echo
title " HBr "
start molecule charge 0

title " CH3CH2OH " geometry units angstroms print zmatrix


charge 0 Br1
H2 Br1 1.52896
geometry units angstroms print zmatrix end
C1
C2 C1 1.51460 basis
H3 C1 1.09496 C2 110.71565 * library 6-31G*
H4 C1 1.09496 C2 110.59220 H3 end
241.69742
H5 C1 1.09357 C2 110.88484 H3 dft
120.83989 xc b3lyp
O6 C2 1.42019 C1 109.97732 H3 mult 1
59.79520 end
H7 C2 1.09420 C1 111.02648 H3
299.42930 task dft optimize
H8 C2 1.09386 C1 110.48331 H3
179.14391
H9 O6 0.97238 C2 107.53586 C1
299.75215
end

basis
* library 6-31G*
end

dft
xc b3lyp
mult 1

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