KSM214

2016-02-19T15:32:44Z

Ksm214:

KSM214

2016-02-19T15:32:16Z

Ksm214:

KSM214

2016-02-19T15:31:35Z

Ksm214:

KSM214

2016-02-19T15:30:43Z

Ksm214:

'''NH3 molecule'''

The following information summarizes the the NH3 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || NH3
|-
|Calculation method || FREQ
|-
|Basis set || 6-1G(D.P)
|-
|Final energy || -56.55776873 a.u.
|-
|RMS gradient || 0.00000485 a.u.
|-
|Point group || C3v
|-
|Bond length || 1.01798 Å
|-
|Bond angle || 105.74118°
|}

{|class="wikitable" border="1"
|+ '''Molecular Orbital Diagram'''
|-
|
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000004 || 0.000450 || YES
|-
|RMS Force || 0.000004 || 0.000300 || YES
|-
|Maximum Displacement || 0.000072 || 0.001800 || YES
|-
|RMS Displacement || 0.000035 || 0.001200 || YES
|}

'''3D image of the NH3 Molecule'''

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3MOLECULEOPTIMISED.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:KSM_NH3_MOLECULE_OPTIMISED.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations.png]]

{|class="wikitable" border="1"
|+ '''Vibrations and Charges'''
|-
|Number of modes to be expected: || 6
|-
|Degenerate modes: || 2,3 and 5,6
|-
|Bending vibrations: || 1,2,3
|-
|Stretching vibrations: || 4,5,6
|-
|Symmetric mode: || 4
|-
|Umbrella mode: || 1
|-
|Bands expected: || 2
|-
|Charge on Nitrogen atom: || -1.25
|-
|Charge on Hydrogen atom: || 0.375
|}

'''N2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || N2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -109.52412868 a.u.
|-
|RMS gradient || 0.00000060 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.10550 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000001 || 0.000450 || YES
|-
|RMS Force || 0.000001 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000000 || 0.001200 || YES
|}

'''3D image of the N2 molecule'''

<jmol><jmolApplet>
<title>N2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:N2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_N2.png]]

'''The N2 molecule being a diatomic molecule has a charge equal to zero.'''

'''H2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -1.17853936 a.u.
|-
|RMS gradient || 0.00000017 a.u.
|-
|Point group || D*H
|-
|Bond length || 0.74279 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000000 || 0.000450 || YES
|-
|RMS Force || 0.000000 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000001 || 0.001200 || YES
|}

'''3D image of the H2 molecule'''

<jmol><jmolApplet>
<title>H2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:H2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_H2_2.png]]

'''The H2 molecule being a diatomic molecule has a charge equal to zero.'''

'''Energy Calculations'''

The Haber-Bosch process is a reaction in which nitrogen gas and hydrogen gas are converted to ammonia. It is an extremely important reaction within the farming industry as a fertilizer.

N2(g) + 3H2(g) → 2NH3(g)

The Enthalpy of the reaction has been calculated below using the table of results that I have acquired from the summary data of the optimized molecules.

{|class="wikitable" border="1"
|+ '''Energies'''
|-
|E(NH3) || -56.55776873 a.u.
|-
|2*E(NH3) || -113.1155374 a.u.
|-
|E(N2) || -109.52412868 a.u.
|-
|E(H2) || -1.17853936 a.u.
|-
|3*E(H2) || -3.53561808 a.u.
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)] || -0.05578994
|-
|ΔE || -146.476 kj/mol
|}

'''O2 Molecule'''

The following information summarizes the the O2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || FREQ
|-
|Basis set || 6-3-1G(D.P)
|-
|Final energy || -150.25742434 a.u.
|-
|RMS gradient || 0.00007502 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.21602 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000130 || 0.000450 || YES
|-
|RMS Force || 0.000130 || 0.000300 || YES
|-
|Maximum Displacement || 0.000080 || 0.001800 || YES
|-
|RMS Displacement || 0.000113 || 0.001200 || YES
|}

'''3D image of the O2 Molecule'''

<jmol><jmolApplet>
<title>O2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>O2MOLECULEOPTIMISED KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:O2MOLECULEOPTIMISED_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_O2.png]]

'''Molecular Orbitals'''

{|class="wikitable" border="1"
|+ '''Molecular Orbitals for the O2 Molecule'''
|-
|[[File:O2_1.jpg|200px|thumb|left|O2 1st MO]] || [[File:O2_2.jpg|200px|thumb|left|O2 2nd MO]] || [[File:O2_3.jpg|200px|thumb|left|O2 3rd MO]]
|-
|[[File:O2_4.jpg|200px|thumb|left|O2 4th MO]] || [[File:O2_5.jpg|200px|thumb|left|O2 5th MO]] || [[File:O2_6.jpg|200px|thumb|left|O2 6th MO]]
|-
|[[File:O2_7.jpg|200px|thumb|left|O2 7th MO]] || [[File:O2_8.jpg|200px|thumb|left|O2 8th MO]] || [[File:O2_9.jpg|200px|thumb|left|O2 9th MO]]
|}

{|class="wikitable" border="1"
|+ '''Molecular Orbital Diagram for the O2 Molecule'''
|-
|[[File:MO_diagram.png]] ||
|}

File:MO diagram.png

2016-02-19T15:28:03Z

Ksm214: Ksm214 uploaded a new version of File:MO diagram.png

KSM214

2016-02-19T15:26:21Z

Ksm214:

KSM214

2016-02-19T15:18:55Z

Ksm214:

'''NH3 molecule'''

The following information summarizes the the NH3 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || NH3
|-
|Calculation method || FREQ
|-
|Basis set || 6-1G(D.P)
|-
|Final energy || -56.55776873 a.u.
|-
|RMS gradient || 0.00000485 a.u.
|-
|Point group || C3v
|-
|Bond length || 1.01798 Å
|-
|Bond angle || 105.74118°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000004 || 0.000450 || YES
|-
|RMS Force || 0.000004 || 0.000300 || YES
|-
|Maximum Displacement || 0.000072 || 0.001800 || YES
|-
|RMS Displacement || 0.000035 || 0.001200 || YES
|}

'''3D image of the NH3 Molecule'''

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3MOLECULEOPTIMISED.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:KSM_NH3_MOLECULE_OPTIMISED.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations.png]]

{|class="wikitable" border="1"
|+ '''Vibrations and Charges'''
|-
|Number of modes to be expected: || 6
|-
|Degenerate modes: || 2,3 and 5,6
|-
|Bending vibrations: || 1,2,3
|-
|Stretching vibrations: || 4,5,6
|-
|Symmetric mode: || 4
|-
|Umbrella mode: || 1
|-
|Bands expected: || 2
|-
|Charge on Nitrogen atom: || -1.25
|-
|Charge on Hydrogen atom: || 0.375
|}

'''N2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || N2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -109.52412868 a.u.
|-
|RMS gradient || 0.00000060 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.10550 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000001 || 0.000450 || YES
|-
|RMS Force || 0.000001 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000000 || 0.001200 || YES
|}

'''3D image of the N2 molecule'''

<jmol><jmolApplet>
<title>N2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:N2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_N2.png]]

'''The N2 molecule being a diatomic molecule has a charge equal to zero.'''

'''H2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -1.17853936 a.u.
|-
|RMS gradient || 0.00000017 a.u.
|-
|Point group || D*H
|-
|Bond length || 0.74279 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000000 || 0.000450 || YES
|-
|RMS Force || 0.000000 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000001 || 0.001200 || YES
|}

'''3D image of the H2 molecule'''

<jmol><jmolApplet>
<title>H2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:H2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_H2_2.png]]

'''The H2 molecule being a diatomic molecule has a charge equal to zero.'''

'''Energy Calculations'''

The Haber-Bosch process is a reaction in which nitrogen gas and hydrogen gas are converted to ammonia. It is an extremely important reaction within the farming industry as a fertilizer.

N2(g) + 3H2(g) → 2NH3(g)

The Enthalpy of the reaction has been calculated below using the table of results that I have acquired from the summary data of the optimized molecules.

{|class="wikitable" border="1"
|+ '''Energies'''
|-
|E(NH3) || -56.55776873 a.u.
|-
|2*E(NH3) || -113.1155374 a.u.
|-
|E(N2) || -109.52412868 a.u.
|-
|E(H2) || -1.17853936 a.u.
|-
|3*E(H2) || -3.53561808 a.u.
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)] || -0.05578994
|-
|ΔE || -146.476 kj/mol
|}

'''O2 Molecule'''

The following information summarizes the the O2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || FREQ
|-
|Basis set || 6-3-1G(D.P)
|-
|Final energy || -150.25742434 a.u.
|-
|RMS gradient || 0.00007502 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.21602 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000130 || 0.000450 || YES
|-
|RMS Force || 0.000130 || 0.000300 || YES
|-
|Maximum Displacement || 0.000080 || 0.001800 || YES
|-
|RMS Displacement || 0.000113 || 0.001200 || YES
|}

'''3D image of the O2 Molecule'''

<jmol><jmolApplet>
<title>O2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>O2MOLECULEOPTIMISED KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:O2MOLECULEOPTIMISED_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_O2.png]]

'''Molecular Orbitals'''

[[File:O2_1.jpg|200px|thumb|left|O2 1st MO]]

[[File:O2_2.jpg|200px|thumb|left|O2 2nd MO]]

[[File:O2_3.jpg|200px|thumb|left|O2 3rd MO]]

[[File:O2_4.jpg|200px|thumb|left|O2 4th MO]]

[[File:O2_5.jpg|200px|thumb|left|O2 5th MO]]

[[File:O2_6.jpg|200px|thumb|left|O2 6th MO]]

[[File:O2_7.jpg|200px|thumb|left|O2 7th MO]]

[[File:O2_8.jpg|200px|thumb|left|O2 8th MO]]

[[File:O2_9.jpg|200px|thumb|left|O2 9th MO]]

2016-02-18T18:21:31Z

Ksm214:

KSM214

2016-02-18T18:20:43Z

Ksm214:

'''NH3 molecule'''

The following information summarizes the the NH3 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || NH3
|-
|Calculation method || FREQ
|-
|Basis set || 6-1G(D.P)
|-
|Final energy || -56.55776873 a.u.
|-
|RMS gradient || 0.00000485 a.u.
|-
|Point group || C3v
|-
|Bond length || 1.01798 Å
|-
|Bond angle || 105.74118°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000004 || 0.000450 || YES
|-
|RMS Force || 0.000004 || 0.000300 || YES
|-
|Maximum Displacement || 0.000072 || 0.001800 || YES
|-
|RMS Displacement || 0.000035 || 0.001200 || YES
|}

'''3D image of the NH3 Molecule'''

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3MOLECULEOPTIMISED.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:KSM_NH3_MOLECULE_OPTIMISED.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations.png]]

{|class="wikitable" border="1"
|+ '''Vibrations and Charges'''
|-
|Number of modes to be expected: || 6
|-
|Degenerate modes: || 2,3 and 5,6
|-
|Bending vibrations: || 1,2,3
|-
|Stretching vibrations: || 4,5,6
|-
|Symmetric mode: || 4
|-
|Umbrella mode: || 1
|-
|Bands expected: || 2
|-
|Charge on Nitrogen atom: || -1.25
|-
|Charge on Hydrogen atom: || 0.375
|}

'''N2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || N2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -109.52412868 a.u.
|-
|RMS gradient || 0.00000060 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.10550 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000001 || 0.000450 || YES
|-
|RMS Force || 0.000001 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000000 || 0.001200 || YES
|}

'''3D image of the N2 molecule'''

<jmol><jmolApplet>
<title>N2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:N2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_N2.png]]

'''The N2 molecule being a diatomic molecule has a charge equal to zero.'''

'''H2 Molecule'''

The following information summarizes the the N2 molecule that I have optimized using the Gaussian tool.

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || RB3LYP
|-
|Basis set || 6-3-1G(d.p)
|-
|Final energy || -1.17853936 a.u.
|-
|RMS gradient || 0.00000017 a.u.
|-
|Point group || D*H
|-
|Bond length || 0.74279 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000000 || 0.000450 || YES
|-
|RMS Force || 0.000000 || 0.000300 || YES
|-
|Maximum Displacement || 0.000000 || 0.001800 || YES
|-
|RMS Displacement || 0.000001 || 0.001200 || YES
|}

'''3D image of the H2 molecule'''

<jmol><jmolApplet>
<title>H2 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2MOLECULE KSM214.LOG </uploadedFileContents>
</jmolApplet></jmol>

The optimisation file has been linked [[Media:H2MOLECULE_KSM214.LOG| here]]

'''Molecular Vibrations'''

[[File:Display_Vibrations_H2_2.png]]

'''The H2 molecule being a diatomic molecule has a charge equal to zero.'''

'''Energy Calculations'''

The Haber-Bosch process is a reaction in which nitrogen gas and hydrogen gas are converted to ammonia. It is an extremely important reaction within the farming industry as a fertilizer.

N2(g) + 3H2(g) → 2NH3(g)

The Enthalpy of the reaction has been calculated below using the table of results that I have acquired from the summary data of the optimized molecules.

{|class="wikitable" border="1"
|+ '''Energies'''
|-
|E(NH3) || -56.55776873 a.u.
|-
|2*E(NH3) || -113.1155374 a.u.
|-
|E(N2) || -109.52412868 a.u.
|-
|E(H2) || -1.17853936 a.u.
|-
|3*E(H2) || -3.53561808 a.u.
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)] || -0.05578994
|-
|ΔE || -146.476 kj/mol
|}

'''O2 Molecule'''

{|class="wikitable" border="1"
|+ '''Summary'''
|-
|Molecule || H2
|-
|Calculation method || FREQ
|-
|Basis set || 6-3-1G(D.P)
|-
|Final energy || -150.25742434 a.u.
|-
|RMS gradient || 0.00007502 a.u.
|-
|Point group || D*H
|-
|Bond length || 1.21602 Å
|-
|Bond angle || 180°
|}

{|class="wikitable" border="1"
|+ '''Item Table'''
! Item !! Value !! Threshold !! Converged?
|-
|Maximum Force || 0.000130 || 0.000450 || YES
|-
|RMS Force || 0.000130 || 0.000300 || YES
|-
|Maximum Displacement || 0.000080 || 0.001800 || YES
|-
|RMS Displacement || 0.000113 || 0.001200 || YES
|}

KSM214

2016-02-18T18:18:18Z

Ksm214:

KSM214

2016-02-18T17:12:07Z

Ksm214: