Xianqize
NH3
Optimisation information
Calculation Method = RB3LYP Basis Set = 6-31G(d,p) E(RB3LYP) = -56.55776873 a.u. Point Group = C3V
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=-5.986278D-10
Structure
media:XIANQIZE_NH3_OPTF_POP.LOG
test molecule |
Bond length = 1.01798 a.u. Bond angle = 105.74
Frequency analysis
how many modes do you expect from the 3N-6 rule?
6
which modes are degenerate (ie have the same energy)?
2&3 and 5&6
which modes are "bending" vibrations and which are "bond stretch" vibrations?
1&2&3 , 4&5&6
which mode is highly symmetric?
4
one mode is known as the "umbrella" mode, which one is this?
1
how many bands would you expect to see in an experimental spectrum of gaseous ammonia?
2
Charge on atoms
charge on the N-atom = -1.125
charge on the H-atom = +0.375
IR spectrum
There are two peaks in the IR spectrum, this explains there are two different chemical environments in ammonia molecules. One is on the N atom, the other indicates the three H atoms are in the same chemical enviornment
H2 information
Calculation Method = RB3LYP Basis Set = 6-31G(d,p) E(RB3LYP) = -1.17853935 a.u. RMS Gradient Norm = 0.00003809 a.u. Point Group = D*H
Charge distribution of H2
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.726834D-09
N2 information
Calculation Method = RB3LYP Basis Set = 6-31G(d,p) E(RB3LYP) = -109.52359111 a.u. RMS Gradient Norm = 0.02473091 a.u. Point Group = D*H
charge distribution of N2
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=-3.401007D-13
Reactivity
E(NH3)= -56.55776873 a.u. 2*E(NH3)= -113.11553746 a.u. E(N2)= -109.52359111 a.u. E(H2)= -1.17853935 a.u. 3*E(H2)= -3.53561805 a.u. ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 a.u. = -147.89 kJ/mol The reactivity energy of NH3 is -147.89 kJ/mol, which indicates the formation of NH3 is an exothermic reaction
PH5
Optimisation information
Calculation Method = RB3LYP Basis Set = 6-31G(d,p) E(RB3LYP) = -344.23164586 a.u. RMS Gradient Norm = 0.02651592 a.u. Point Group = D3H
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.032823D-09
Structure
test molecule |
Bond length = 1.43316/1.48687 a.u. Bond angle = 120.00/90.00000
Charge on atoms
charge on the P-atom = 0.412 charge on the H-atom = -0.183/-0.015
IR spectrum
There are three peaks display in the IR spectrum, which indicates there are three different chemical environment in the PH5. One is for the N atom, the other two indicate the H atoms on X-axis and H atoms on Y-axis
H2 information
Calculation Method = RB3LYP Basis Set = 6-31G(d,p) E(RB3LYP) = -1.17853935 a.u. RMS Gradient Norm = 0.00003809 a.u. Point Group = D*H
Charge distribution of H2
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.726834D-09
P information
Calculation Type = SP Calculation Method = UB3LYP Basis Set = 6-31G(d,p) Spin = Doublet E(UB3LYP) = -341.19416476 a.u. RMS Gradient Norm = 0.00000000 a.u. Point Group = OH
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 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00
