WebMO Job Summary

372639: C19H15(+1) trityl cation, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C19H15(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -733.015033611 Hartree
ZPE 0.279496 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -732.721036 Hartree
Enthalpy -732.720091 Hartree
Free Energy -732.777772 Hartree
Cv 59.198 cal/mol-K
Entropy 121.400 cal/mol-K
Dipole Moment 0.0012 Debye
Server class (374039)
CPU time 85511 sec

Geometry Sequence Energies

Step Energy (au)  
0 -732.941155734  
1 -732.983350848  
2 -733.009604903  
3 -733.001863954  
4 -733.012814557  
5 -733.014251213  
6 -733.014654057  
7 -733.014274720  
8 -733.014173526  
9 -733.013646561  
10 -733.014732033  
11 -733.014892742  
12 -733.015028881  
13 -733.015032068  
14 -733.015033611  
15 -733.015033611  
16 -733.015033611  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.39971 0.01333289045
b 0.39968 0.01333188976
c 0.21468 0.00716095400

Partial Charges

Atom Symbol Charge
1 C -0.224228  
2 C -0.070538  
3 C -0.224514  
4 C -0.525216  
5 C 1.038982  
6 C -0.525510  
7 H 0.136156  
8 C 0.659384  
9 C 1.039287  
10 C -0.525363  
11 C -0.224492  
12 C -0.070475  
13 C -0.224479  
14 C -0.525179  
15 H 0.136174  
16 H 0.121438  
17 H 0.129162  
18 H 0.121433  
19 H 0.136137  
20 C 1.039656  
21 C -0.525277  
22 C -0.224421  
23 C -0.070557  
24 C -0.224224  
25 C -0.525784  
26 H 0.136137  
27 H 0.121433  
28 H 0.129157  
29 H 0.121437  
30 H 0.136139  
31 H 0.136126  
32 H 0.121438  
33 H 0.129150  
34 H 0.121434  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 58.2399 1.5590
2 A 58.8460 1.5620
3 A 77.8531 0.4330
4 A 78.0212 0.3964
5 A 78.4436 1.2473
6 A 111.2950 0.0001
7 A 230.1945 1.0768
8 A 230.3049 1.0746
9 A 247.8684 0.3429
10 A 284.2633 0.0000
11 A 326.4087 0.6218
12 A 326.4949 0.6245
13 A 413.3477 8.9408
14 A 413.4682 8.9471
15 A 431.0787 0.0011
16 A 435.9350 2.0716
17 A 479.5112 8.2070
18 A 479.5795 8.1933
19 A 625.7382 9.5082
20 A 625.7527 7.9327
21 A 625.7998 5.1589
22 A 638.0086 14.1453
23 A 638.0399 14.1608
24 A 676.7061 2.7178
25 A 701.0746 4.7199
26 A 701.4508 4.7760
27 A 718.0697 109.5584
28 A 722.7779 0.0094
29 A 788.3056 25.9623
30 A 788.3157 25.9687
31 A 826.4306 18.3268
32 A 859.1198 19.9401
33 A 859.3125 19.9354
34 A 861.8009 0.1443
35 A 929.0116 6.0047
36 A 929.0576 6.0184
37 A 973.5348 1.4690
38 A 976.7176 1.3615
39 A 976.9897 1.4012
40 A 1004.1395 13.0924
41 A 1004.2320 13.3114
42 A 1005.4450 0.1564
43 A 1015.0182 18.5158
44 A 1015.0496 18.2673
45 A 1015.3565 0.1039
46 A 1030.7294 1.0509
47 A 1030.7815 1.0501
48 A 1031.5529 0.0357
49 A 1044.5009 0.0006
50 A 1046.4633 0.8631
51 A 1046.5336 0.8651
52 A 1116.1807 5.6705
53 A 1120.1804 7.5534
54 A 1120.2473 7.5235
55 A 1196.6176 5.0663
56 A 1196.6298 5.1202
57 A 1198.2893 1.3598
58 A 1205.6003 0.0057
59 A 1212.8416 69.3692
60 A 1212.9813 69.3081
61 A 1221.3618 0.0015
62 A 1316.0351 123.5466
63 A 1316.1165 122.3802
64 A 1316.5129 1.5640
65 A 1363.1776 40.2089
66 A 1363.2487 39.7404
67 A 1369.6556 11.5102
68 A 1380.1350 248.7422
69 A 1380.1836 248.1471
70 A 1473.3069 16.3258
71 A 1483.4857 84.6283
72 A 1483.5185 84.5941
73 A 1517.1467 50.7810
74 A 1517.2406 50.6312
75 A 1520.2165 0.0085
76 A 1592.0442 1.1785
77 A 1593.8730 4.4098
78 A 1593.8830 4.3765
79 A 1622.5799 242.7873
80 A 1622.6355 242.9436
81 A 1635.9493 0.0020
82 A 3181.1256 0.0538
83 A 3181.1394 0.0509
84 A 3181.1857 0.0029
85 A 3189.6519 0.1407
86 A 3190.1420 0.1098
87 A 3190.1532 0.1101
88 A 3195.4025 1.0058
89 A 3195.4448 1.0070
90 A 3196.1016 0.0013
91 A 3202.9858 0.6288
92 A 3203.9471 0.1950
93 A 3203.9789 0.1682
94 A 3205.8842 1.3876
95 A 3205.9087 1.3581
96 A 3206.7289 0.0018
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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