WebMO Job Summary

379274: C5H6N2 4-dimethylaminopyridine Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H10N2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -382.257305898 Hartree
ZPE 0.162674 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -382.086031 Hartree
Enthalpy -382.085087 Hartree
Free Energy -382.128345 Hartree
Cv 31.546 cal/mol-K
Entropy 91.044 cal/mol-K
Dipole Moment 4.5375 Debye
Server batch (390458)
CPU time 938.1 sec

Geometry Sequence Energies

Step Energy  
0 -382.226002922  
1 -382.254440213  
2 -382.256307502  
3 -382.256788559  
4 -382.257083999  
5 -382.257205268  
6 -382.257269271  
7 -382.257299232  
8 -382.257305416  
9 -382.257305898  
10 -382.257305898  
11 -382.257305898  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.60054 0.12010108673
b 1.21759 0.04061443067
c 0.92113 0.03072558950

Partial Charges

Atom Symbol Charge
1 C -0.313413  
2 N -0.467960  
3 C 0.390184  
4 C -0.204074  
5 C 0.030400  
6 N -0.427747  
7 C 0.030400  
8 C -0.204074  
9 H 0.125039  
10 H 0.130789  
11 H 0.130789  
12 H 0.125039  
13 C -0.313413  
14 H 0.167430  
15 H 0.157763  
16 H 0.158826  
17 H 0.167430  
18 H 0.158826  
19 H 0.157763  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 73.1327 4.0912
2 A" 80.7975 0.0048
3 A' 146.1393 0.1054
4 A" 185.8532 0.1601
5 A" 268.1297 0.0828
6 A' 274.1853 8.2018
7 A' 393.8092 0.8032
8 A" 406.7304 0.0156
9 A" 479.8636 2.4588
10 A' 543.4560 9.2165
11 A' 554.9277 2.7296
12 A" 683.9900 0.4007
13 A' 750.5371 0.9988
14 A' 765.6408 8.0736
15 A' 819.6321 44.8998
16 A" 832.9774 0.0076
17 A' 961.6372 0.3447
18 A' 975.4592 17.9711
19 A" 986.8739 0.0001
20 A' 1006.1527 41.2198
21 A" 1091.5250 25.0619
22 A' 1100.1552 0.0212
23 A" 1139.3536 4.0940
24 A' 1153.4924 12.9489
25 A" 1155.3469 0.3702
26 A' 1214.4405 3.4189
27 A' 1268.2380 23.9541
28 A" 1274.2018 40.9260
29 A" 1340.4707 0.6914
30 A" 1390.9013 6.0854
31 A' 1408.0696 116.6355
32 A" 1466.4644 3.6334
33 A" 1481.2831 0.2108
34 A' 1510.7667 29.1280
35 A" 1511.6991 1.5754
36 A' 1519.4321 12.4065
37 A" 1543.3008 6.5842
38 A' 1555.9737 1.9530
39 A' 1567.9696 124.5077
40 A" 1600.8384 38.7641
41 A' 1659.8181 286.7369
42 A" 3008.0222 74.1795
43 A' 3015.7289 59.2467
44 A" 3074.5686 10.1732
45 A' 3076.0547 58.2647
46 A" 3144.1763 2.8958
47 A' 3156.2365 40.9949
48 A" 3160.6460 47.6294
49 A' 3163.6797 23.5342
50 A" 3231.4097 22.1204
51 A' 3231.4297 3.0528
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"