WebMO Job Summary

556598: C6H4ON2Br(-1) Hofmann Rearrangement TS of N-bromonicotinamide in, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry C6H4BrN2O(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2987.56208053 Hartree
ZPE 0.089739 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2987.463419 Hartree
Enthalpy -2987.462475 Hartree
Free Energy -2987.509117 Hartree
Cv 30.341 cal/mol-K
Entropy 98.166 cal/mol-K
Dipole Moment 12.3393 Debye
Server batch (569661)
CPU time 9489 sec

Geometry Sequence Energies

Step Energy  
0 -2987.55327277  
1 -2987.56155270  
2 -2987.56108062  
3 -2987.56242788  
4 -2987.56175305  
5 -2987.56205011  
6 -2987.56200678  
7 -2987.56203704  
8 -2987.56205087  
9 -2987.56206673  
10 -2987.56207100  
11 -2987.56207847  
12 -2987.55865462  
13 -2987.56174589  
14 -2987.56203634  
15 -2987.56206056  
16 -2987.55947996  
17 -2987.56175853  
18 -2987.56205637  
19 -2987.56205828  
20 -2987.56204759  
21 -2987.56206828  
22 -2987.56207892  
23 -2987.56207901  
24 -2987.56208051  
25 -2987.56208069  
26 -2987.56208005  
27 -2987.56208053  
28 -2987.56208053  
29 -2987.56208053  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.81959 0.09405139872
b 0.34482 0.01150195713
c 0.34295 0.01143958064

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -466.8743 1087.3454
2 A 49.8945 1.0838
3 A 69.7211 3.4562
4 A 95.0283 1.9455
5 A 139.7556 0.7462
6 A 169.3951 14.4074
7 A 291.3522 10.0026
8 A 304.5701 19.9222
9 A 398.7182 4.8432
10 A 435.9701 8.1639
11 A 616.7171 5.3763
12 A 636.1920 33.4153
13 A 666.0080 15.5719
14 A 711.3776 19.9915
15 A 719.1611 18.2400
16 A 816.2118 26.9822
17 A 940.4635 0.5366
18 A 970.7649 0.7862
19 A 1002.6115 1.3630
20 A 1015.7869 22.3468
21 A 1048.9520 10.5808
22 A 1080.2420 5.0854
23 A 1141.9559 8.9939
24 A 1209.6329 76.3702
25 A 1227.4847 17.2898
26 A 1300.7601 1.1448
27 A 1361.6613 4.5783
28 A 1449.9361 34.9438
29 A 1503.6368 4.6432
30 A 1604.9860 14.0878
31 A 1616.5283 30.2151
32 A 1986.9667 735.7726
33 A 3184.0701 24.6927
34 A 3188.0095 23.5558
35 A 3211.3016 5.8780
36 A 3225.1923 31.4317
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS)