View source for Rep:Mod:dguy95

==NH<sub>3</sub> molecule==
==== Key Information ====
<p>Molecule: NH<sub>3</sub></p>
<p>Calculation Method: RB3LYP</p>
<p>Basis Set: 6-31G(d.p)</p>
<p>E(RB3LYP): -56.55776873 a.u. </p>
<p>RMS Gradient: 0.00000485 a.u.</p>
<p>Point Group: C3V</p>
<p>N-H Bond Length: 101.798 pm</p>
<p>H-N-H Bond Angle: 105.741°</p>
 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
 Predicted change in Energy=-5.986292D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.018          -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.018          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad



<jmol><jmolApplet>
  <title>NH3</title>
  <color>Fuchsia</color>
  <size>200</size>
  <uploadedFileContents>NH3_OPTIMISATION_DGUY.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:NH3_OPTIMISATION_DGUY.LOG| here]]

==== Vibrations ====

[[File:Display_vibration_ss_dguy.png]]

<p>Expected number of modes: 6</p>
<p>Degenerate modesː 2,3 and 5,6</p>
<p>Bending Vibrationsː 1,2,3</p>
<p>Bond Stretchesː 4,5,6</p>
<p>Highly Symmetric one is 4</p>
<p>The Umbrella on is 1</p>
<p>Expected number of bands in a spectrum is 4</p>

<p>Charge on N = -1.125</p>
<p>Charge on H = 0.375</p>

<p>The N is expected to have a negative charge and H is expected to have a positive charge. This is because N is more electronegative than H and hence the N pulls the electron pair in the bonds towards itself</p>

==== Molecular orbitals ====

[[File:NH3_MO_number_5_dguy.png]]
<p>Highest occupied molecular orbital. It is a sigma anti bonding orbital (occupied). AOs that contribute are the 1s of H and 2p of N</p>
[[File:NH3_MO_number_6_dguy.png]]
<p>Lowest unoccupied molecular orbital. It is not clear what sort of MO it is and therefore which AOs are contributing.</p>

==N<sub>2</sub>==


==== Key Information ====
<p>Molecule: N2<p>
<p>Calculation Method: RB3LYP </p>
<p>Basis Set: 6-31G(d.p)</p>
<p>E(RB3LYP): -109.52412868 a.u. </p>
<p>RMS Gradient: 0.0000006 a.u. </p>
<p>Point Group: D̽ H </p>
<p>N-N Bond Length: 110.550 pm</p>
<p>H-N-H Bond Angle: 180°</p>


 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
 Predicted change in Energy=-3.400991D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1055         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


<jmol><jmolApplet>
  <title>N2</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>N2_OPTIMISATION_DGUY.LOG</uploadedFileContents>
</jmolApplet></jmol>


The optimisation file is linked to [[Media:N2_OPTIMISATION_DGUY.LOG| here]]
==== Vibrations ====
[[File:N2_vibrations_dguy.png]]
<p>No negative frequencies</p>

==H<sub>2</sub>==


==== Key Information ====
<p>Molecule: H2<p>
<p>Calculation Method: RB3LYP </p>
<p>Basis Set: 6-31G(d.p)</p>
<p>E(RB3LYP): -1.17853936 a.u. </p>
<p>RMS Gradient: 0.00000017 a.u. </p>
<p>Point Group: D̽ H </p>
<p>N-N Bond Length: 74.279 pm</p>
<p>H-N-H Bond Angle: 180°</p>

 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
 Predicted change in Energy=-1.164080D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7428         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad



<jmol><jmolApplet>
  <title>H2</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>H2_OPTIMISATION_DGUY.LOG</uploadedFileContents>
</jmolApplet></jmol>


The optimisation file is linked to [[Media:H2_OPTIMISATION_DGUY.LOG| here]]
==== Vibrations ====
[[File:H2_vibrations_dguy.png]]
<p>No negative frequencies</p>

==== Molecular orbitals ====

[[File:H2_MO_number_1_dguy.png]]
<p>H-H occupied sigma bonding orbital. 1s orbitals of H are the AOs that contribute to the MO. It is also the highest occupied molecular orbital.</p>

[[File:H2_MO_number_2_dguy.png]]
<p>H-H unoccupied sigma anti bonding orbital. Contributing AOs are the 1s orbitals of H. It is the lowest unoccupied molecular orbital.</p>

== Determination of energy of the reaction N<sub>2</sub> + 3H<sub>2</sub> => 2NH<sub>3</sub>==


    E(NH3)= -56.55776873 au
    2*E(NH3)= -113.1155275 au
    E(N2)= -109.52412868 au
    E(H2)= -1.17853936 au
    3*E(H2)= -3.53561808 au
    ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05578074 au

 ΔE=-146.452344026 kJ/mol (1au=2625.5002kJ/mol)

Since ΔE is negative the product is more stable than the gaseous reactants.

==CH<sub>3</sub>OH==


==== Key Information ====

<p>Molecule: CH<sub>3</sub>OH</p>
<p>Calculation Method: RB3LYP</p>
<p>Basis Set: 6-31G(d.p)</p>
<p>E(RB3LYP): -115.72396437 a.u. </p>
<p>RMS Gradient: 0.00001481 a.u.</p>
<p>Point Group: C1</p>
<p>C-H Bond Length: 110.055 pm</p>
<p>C-O Bond Length: 141.811 pm</p>
<p>H-C-H Bond Angle: 107.89945°</p>
<p>C-O-H Bond Angle: 107.73743°</p>
<p>H-C-O Bond Angle: 112.82777°</p>

         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.000307     0.001800     YES
 RMS     Displacement     0.000147     0.001200     YES
 Predicted change in Energy=-1.416135D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.093          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1006         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.1006         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.4181         -DE/DX =    0.0                 !
 ! R5    R(5,6)                  0.9652         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              107.8995         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              107.8995         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              106.9041         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.2583         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.8278         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              112.8278         -DE/DX =    0.0                 !
 ! A7    A(1,5,6)              107.7374         -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            179.9999         -DE/DX =    0.0                 !
 ! D2    D(3,1,5,6)             61.5463         -DE/DX =    0.0                 !
 ! D3    D(4,1,5,6)            -61.5465         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

<jmol><jmolApplet>
  <title>CH3OH</title>
  <color>Fuchsia</color>
  <size>200</size>
  <uploadedFileContents>CH3OH_OPTIMISATION_DGUY.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is linked to [[Media:CH3OH_OPTIMISATION_DGUY.LOG| here]]

==== Vibrations ====

[[File:Ch3oh vibrations dguy.png]]

<p>Expected number of modes: 12</p>
<p>Degenerate modesː None</p>
<p>Bending Vibrationsː 1,2,3,4,5,6,7,8</p>
<p>Bond Stretchesː 9,10,11,12</p>
<p>The Umbrella on is 6</p>
<p>Expected number of bands in a spectrum is 12</p>
==== Charges ====
<p>Charge on O = -0.747</p>
<p>Charge on H of OH = 0.473</p>
<p>Charge on C = -0.317</p>
<p>Charge on H on CH3 = 0.188</p>
<p>Charge on H on CH3 = 0.188</p>
<p>Charge on H on CH3 = 0.215</p>

[[File:Ch3oh charges dguy.png]]

==== Molecular Orbitals ====


[[File:MO_number_3_dguy.png]]
<p>C-O, (occupied) sigma bonding orbital. These MOs are deep in energy. They make up the sigma bond between the atoms. The contributing AOs are the 2s orbitals of C and O. Due to the higher contribution of 2s from O, the MO is more rounded near O.</p> 
[[File:MO_number_4_dguy.png]]
<p>C-O, (occupied) sigma* anti bonding orbital. Contributing AOs are from 2s of C and O and the C AO contribute higher seen in picture. These MOs are deep in energy.</p>
[[File:MO_number_6_dguy.png]]
<p>C-O (occupied) pi bonding orbital. 2p orbitals of the C and O are the contributing AOs. These MOs are deep in energy.</p>
[[File:MO_number_9_dguy.png]]
<p>C-O pi* anti-bonding orbital which is also the highest occupied molecular orbital. The AOs are the p orbitals of C and O.</p>
[[File:MO_number_10_dguy.png]]
<p>Lowest unoccupied molecular orbital. It is very hard to see what the contributing AOs are.</p>