WebMO Job Summary

200914: p-Toluidine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H9N
Symmetry C1
Basis 6-31G(d)
RM062X Energy -326.764500898 Hartree
ZPE 0.146302 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -326.610641 Hartree
Enthalpy -326.609697 Hartree
Free Energy -326.650012 Hartree
Cv 28.869 cal/mol-K
Entropy 84.849 cal/mol-K
Dipole Moment 1.5199 Debye
Server batch (203303)
CPU time 1390.3 sec

Geometry Sequence Energies

Step Energy  
0 -326.764223957  
1 -326.764498101  
2 -326.764499412  
3 -326.764499630  
4 -326.764500062  
5 -326.764500619  
6 -326.764500893  
7 -326.764500898  
8 -326.764500898  
9 -326.764500898  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.48649 0.18300960727
b 1.45556 0.04855225544
c 1.16007 0.03869576999

Partial Charges

Atom Symbol Charge
1 C -0.543620  
2 C 0.114350  
3 C -0.206297  
4 C -0.191052  
5 C 0.266670  
6 C -0.191077  
7 C -0.208012  
8 H 0.149965  
9 H 0.147536  
10 N -0.819255  
11 H 0.335694  
12 H 0.335653  
13 H 0.147765  
14 H 0.150177  
15 H 0.168605  
16 H 0.175982  
17 H 0.166915  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 64.9310 0.2374
2 A 144.9849 3.5303
3 A 278.2674 24.7066
4 A 299.8441 0.8052
5 A 328.6751 2.9255
6 A 407.8634 0.0559
7 A 420.8735 0.5465
8 A 468.9305 1.2270
9 A 512.6419 46.3164
10 A 657.1018 7.1493
11 A 658.5492 327.9375
12 A 721.5790 9.5612
13 A 766.0267 8.3807
14 A 834.2414 70.7984
15 A 838.8005 0.1877
16 A 872.5295 3.7733
17 A 952.4313 1.4947
18 A 964.8982 0.0038
19 A 1015.5849 0.6282
20 A 1039.3632 0.5485
21 A 1075.1058 8.4044
22 A 1113.3338 1.6764
23 A 1158.9350 10.0960
24 A 1213.9924 5.9405
25 A 1262.2217 2.2973
26 A 1333.2658 57.3258
27 A 1348.5322 3.0276
28 A 1369.7857 6.7924
29 A 1442.6572 0.3813
30 A 1493.8590 0.0225
31 A 1520.9899 5.8339
32 A 1532.7845 8.0916
33 A 1589.1736 97.5102
34 A 1683.2691 2.6356
35 A 1689.1975 49.7492
36 A 1726.9197 77.6175
37 A 3071.1743 33.4139
38 A 3134.4808 17.8528
39 A 3164.1043 14.0416
40 A 3187.9023 19.7778
41 A 3188.9977 4.2543
42 A 3203.5807 30.2725
43 A 3206.6575 0.9432
44 A 3579.7866 16.4272
45 A 3680.1769 12.1371
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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