WebMO Job Summary

557182: C7H7N3Cl azide + benzyl chloride SN2 TS, Transition State Optimization & - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity FREQ
Stoichiometry C7H7ClN3(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -895.471836088 Hartree
ZPE 0.130568 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -895.330636 Hartree
Enthalpy -895.329692 Hartree
Free Energy -895.379922 Hartree
Cv 36.767 cal/mol-K
Entropy 105.718 cal/mol-K
Dipole Moment 8.1010 Debye
Server batch (570245)
CPU time 4540.2 sec

Geometry Sequence Energies

Step Energy  
0 -895.471825937  
1 -895.471835974  
2 -895.471836148  
3 -895.471836088  
4 -895.471836088  
5 -895.471836088  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.92546 0.03087002275
b 0.76393 0.02548196192
c 0.50689 0.01690803042

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -295.2658 1383.1070
2 A 34.7592 3.8112
3 A 67.1188 0.4645
4 A 75.1150 9.1518
5 A 99.5923 13.5848
6 A 116.6920 24.2084
7 A 147.1997 9.9069
8 A 184.6624 24.6030
9 A 267.8848 60.1082
10 A 368.1097 5.0483
11 A 417.9637 0.2415
12 A 515.6446 67.2926
13 A 535.7951 36.8712
14 A 632.3546 0.3824
15 A 646.3569 21.9741
16 A 659.2811 15.2549
17 A 701.0114 34.7154
18 A 778.8907 19.8760
19 A 832.7129 22.7850
20 A 849.4466 0.9979
21 A 901.6941 0.3534
22 A 928.9545 0.3127
23 A 973.2894 1.1230
24 A 999.5106 2.1124
25 A 1004.7782 0.2313
26 A 1013.6832 14.6724
27 A 1027.8802 164.9299
28 A 1052.8814 1.6531
29 A 1122.8568 4.6713
30 A 1188.5479 0.4813
31 A 1206.7288 4.1727
32 A 1271.5458 98.3600
33 A 1357.3877 1.0965
34 A 1368.8403 3.8329
35 A 1379.3411 8.6922
36 A 1490.7842 15.9015
37 A 1498.5202 17.0094
38 A 1542.6036 3.9366
39 A 1630.1789 0.9943
40 A 1654.0223 22.2599
41 A 2112.1023 1434.9294
42 A 3188.4943 3.0427
43 A 3194.2796 1.2912
44 A 3202.6988 32.0791
45 A 3210.4563 49.8737
46 A 3217.6959 17.7280
47 A 3265.1719 7.8963
48 A 3377.3885 0.1207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'