WebMO Job Summary

269292: C14H14N(+1) iminium (MeOH) C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C14H14N(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -596.613280056 Hartree
ZPE 0.244740 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -596.355906 Hartree
Enthalpy -596.354962 Hartree
Free Energy -596.410381 Hartree
Cv 49.296 cal/mol-K
Entropy 116.638 cal/mol-K
Dipole Moment 4.0469 Debye
Server class (270237)
CPU time 32094.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -596.604595784  
1 -596.606121199  
2 -596.607979321  
3 -596.610104883  
4 -596.611680619  
5 -596.612808282  
6 -596.613087029  
7 -596.613210267  
8 -596.613270746  
9 -596.613279059  
10 -596.613279958  
11 -596.613280056  
12 -596.613280056  
13 -596.613280056  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.67202 0.05577258385
b 0.22521 0.00751219699
c 0.22107 0.00737410145

Partial Charges

Atom Symbol Charge
1 C -0.532163  
2 C 0.778250  
3 C -0.230689  
4 C -0.177444  
5 C -0.016472  
6 C -0.166512  
7 C -0.250328  
8 H 0.091919  
9 H 0.110838  
10 H 0.113481  
11 H 0.112418  
12 H 0.099121  
13 N 0.099098  
14 C -0.483286  
15 C 1.139553  
16 C -0.499866  
17 C -0.222006  
18 C 0.036325  
19 C -0.163949  
20 C -0.166455  
21 H 0.092806  
22 H 0.125798  
23 H 0.132547  
24 H 0.127369  
25 H 0.119967  
26 H 0.147205  
27 H 0.250560  
28 H 0.158101  
29 H 0.173816  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.3959 0.1547
2 A 26.1730 0.2454
3 A 38.1557 0.6166
4 A 87.4315 0.4576
5 A 134.8362 1.0566
6 A 154.7969 1.0878
7 A 245.6647 0.1428
8 A 278.3822 1.0016
9 A 305.1297 5.0446
10 A 369.7799 3.5787
11 A 401.0388 0.0204
12 A 412.2850 0.0452
13 A 432.0070 4.7104
14 A 470.9435 1.9097
15 A 505.1366 31.2146
16 A 605.6985 5.7865
17 A 628.9972 1.0079
18 A 633.1719 0.0675
19 A 640.2698 0.2075
20 A 681.1310 20.8050
21 A 712.4790 43.7294
22 A 760.8460 92.4015
23 A 773.3278 31.0088
24 A 813.3933 3.1066
25 A 829.1670 11.5222
26 A 842.2519 1.5045
27 A 854.7277 0.5596
28 A 866.3570 11.1567
29 A 929.2083 5.7681
30 A 939.4322 4.7113
31 A 952.0414 0.0137
32 A 987.8053 0.0107
33 A 993.5000 0.0705
34 A 1017.1908 14.8445
35 A 1017.8836 0.2192
36 A 1021.2594 1.4394
37 A 1027.9138 31.1061
38 A 1029.1364 1.2660
39 A 1043.8872 0.1873
40 A 1048.8086 7.5010
41 A 1049.3862 18.0808
42 A 1113.1888 7.2745
43 A 1121.9646 6.6082
44 A 1192.3148 0.3211
45 A 1200.4499 1.4875
46 A 1208.1438 8.0517
47 A 1214.5828 56.0603
48 A 1221.4090 8.0877
49 A 1235.6039 13.1962
50 A 1259.1653 73.0915
51 A 1332.8376 41.5139
52 A 1344.8726 77.1669
53 A 1363.6654 3.4748
54 A 1373.0568 17.3427
55 A 1376.0416 9.7482
56 A 1422.2139 37.5036
57 A 1435.4695 11.8438
58 A 1485.6649 32.1287
59 A 1493.2738 14.1682
60 A 1495.6084 17.0619
61 A 1532.8683 0.8299
62 A 1533.5170 1.9581
63 A 1610.4518 1.6057
64 A 1625.0560 2.1728
65 A 1633.5087 226.0286
66 A 1638.6419 3.0199
67 A 1688.6313 490.5307
68 A 3060.8492 5.5565
69 A 3112.6036 1.3495
70 A 3156.2992 6.3042
71 A 3159.7963 4.1020
72 A 3163.7871 0.2370
73 A 3167.6559 2.4558
74 A 3177.1718 0.3058
75 A 3180.6462 0.4580
76 A 3187.2798 0.0087
77 A 3190.3234 4.4987
78 A 3199.1353 2.4912
79 A 3200.0148 0.2564
80 A 3205.5980 0.0611
81 A 3530.7567 60.9056
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch