WebMO Job Summary

378673: Transition State 1 Haber-Bosch, TS Opt + Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F
Stoichiometry H2N2
Symmetry CS
Basis 6-31G(d)
RPBE1PBE Energy -110.374343664 Hartree
ZPE 0.019243 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -110.352046 Hartree
Enthalpy -110.351102 Hartree
Free Energy -110.376888 Hartree
Cv 7.707 cal/mol-K
Entropy 54.272 cal/mol-K
Dipole Moment 2.6830 Debye
Server batch (389576)
CPU time 17.6 sec

Geometry Sequence Energies

Step Energy  
0 -110.374343760  
1 -110.372304910  
2 -110.369633934  
3 -110.375184840  
4 -110.374458120  
5 -110.374313828  
6 -110.374343664  
7 -110.374343664  
8 -110.374343664  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 282.62054 9.42720647095
b 36.00887 1.20112661407
c 31.93944 1.06538504047

Partial Charges

Atom Symbol Charge
1 N -0.090432  
2 N -0.055865  
3 H 0.464875  
4 H -0.318578  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' -1986.9692 650.2965
2 A" 687.2415 137.6204
3 A' 756.2784 242.0731
4 A' 1281.3803 458.3663
5 A' 2072.6872 353.2468
6 A' 3649.0327 168.5627
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON