Rep:Mod:HSZ15
NH3 molecule
Molecule: NH3
Calculation Method: RB3LYP
Basis Set: 6-31G(d.p)
Final energy E(RB3LYP): -56.44397188 a.u.
RMS gradient: 0.00000485 a.u.
Point Group: C3V
N-H bond distance=1.01798 A
H-N-H bond angle=105.741
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
test molecule |
File:HSZ15PHUNT NH3 OPTF POP.LOG
Modes from the 3N-6 rule: 6
Degenerate Modes: Mode 2 and 3 Mode 5 and 6
Bending Vibrations: Mode 1,2 and 3
Bond Stretch Vibraions: Mode 4
Highly Symmetric: Mode 1 and 4
Umbrella Mode: Mode 1
Bands in an experimental spectrum of gaseous ammonia: 4
charge on the N-atom: -1.125
charge on the H-atoms: 0.375
N2 molecule
Molecule: NH2
Calculation Method: RB3LYP
Basis Set: 6-31G(d.p)
Final energy E(RB3LYP): -109.523591111 a.u.
RMS gradient: 0.02473091 a.u.
Point Group: D*H
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
Frequency: 2457.33 No negative frequency
H2 molecule
Molecule: H2
Calculation Method: RB3LYP
Basis Set: 6-31G(d.p)
Final energy E(RB3LYP): -1.17853936 a.u.
RMS gradient: 0.00000017 a.u.
Point Group: D*H
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
Frequency: 4465.68 No negative frequency
The energy for the reaction of haber process
E(NH3)=-56.44397188 a.u.
2*E(NH3)=2*(-56.44397188 a.u.)
E(N2)=-109.523591111 a.u.
E(H2)=-1.17853936 a.u.
3*E(H2)=3*(-1.17853936 a.u.)
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=2*(-56.44397188 a.u.)-[-109.523591111 a.u.+3*(-1.17853936 a.u.)]
=0.171265431 a.u =0.171265431*2625.5 =449.6573890905 kJ/mol
Choice of small molecule O2
Molecule: O2
Calculation Method: RB3LYP
Basis Set: 6-31G(d.p)
Final energy E(RB3LYP): -150.25742434 a.u.
RMS gradient: 0.00007502 a.u.
Point Group: D*H
Bond distance: 1.16160 A
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
test molecule |
The frequency of O2: 1642.74
Charge on the O atom: 0.000
This is the 1s AOs of O2,as 1s orbit has only two electrons.
This is the overlap of the p orbital on two Oxygen atoms
This is the 3s AOs of O2
This is the overlap of p orbital on two oxygen atoms
This is also the overlap of p orbital, as it has nearly same energy as 6a orbital