WebMO Job Summary

372615: C9H11(+1) 2-phenyl propyl 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 C9H11(1+)
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -349.414984201 Hartree
ZPE 0.172089 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -349.234069 Hartree
Enthalpy -349.233125 Hartree
Free Energy -349.276239 Hartree
Cv 33.206 cal/mol-K
Entropy 90.741 cal/mol-K
Dipole Moment 1.6102 Debye
Server class (374015)
CPU time 4185.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.413643555  
1 -349.414638035  
2 -349.414701413  
3 -349.414919679  
4 -349.414963670  
5 -349.414981355  
6 -349.414983124  
7 -349.414983873  
8 -349.414984201  
9 -349.414984201  
10 -349.414984201  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.45661 0.11530009871
b 1.19801 0.03996131217
c 0.89976 0.03001276303

Partial Charges

Atom Symbol Charge
1 C -0.605256  
2 C 0.576021  
3 C -0.605256  
4 H 0.156833  
5 H 0.214844  
6 H 0.183784  
7 C 0.730706  
8 C -0.267253  
9 C -0.181224  
10 C 0.019726  
11 C -0.181224  
12 C -0.267253  
13 H 0.124832  
14 H 0.136139  
15 H 0.148150  
16 H 0.136139  
17 H 0.124832  
18 H 0.156833  
19 H 0.214844  
20 H 0.183784  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B 66.5091 1.2076
2 A 67.1275 0.0423
3 B 136.8552 1.4578
4 A 170.2057 0.0283
5 B 266.2168 0.0049
6 A 382.7328 0.2958
7 A 397.3132 2.4199
8 B 398.6371 1.7687
9 B 459.6285 0.8604
10 A 521.9080 2.5904
11 B 533.4216 0.2569
12 B 620.0994 2.5430
13 B 659.1847 39.1273
14 A 730.5899 19.6852
15 B 798.2010 34.7600
16 A 832.5684 0.5385
17 A 886.7684 34.3195
18 A 950.0348 0.6472
19 B 971.5657 4.9510
20 B 985.5225 0.4008
21 A 1007.7090 1.4297
22 A 1011.7762 16.1019
23 A 1038.8941 0.5141
24 B 1041.9756 0.8137
25 B 1071.5433 12.4815
26 B 1124.5116 6.2302
27 A 1133.9987 3.1527
28 B 1204.1519 3.4101
29 A 1228.7172 43.7568
30 B 1248.5742 10.5013
31 B 1351.3497 0.2720
32 A 1373.8003 308.5451
33 B 1383.9702 51.7367
34 B 1388.9366 7.4440
35 A 1399.7089 112.1163
36 B 1443.4348 11.2443
37 A 1466.9449 97.3644
38 B 1484.5682 43.1962
39 A 1492.9559 0.3091
40 B 1505.5251 31.8627
41 A 1555.9454 53.4349
42 B 1588.5444 0.0985
43 A 1634.9778 243.4068
44 B 2994.4849 23.8904
45 A 3000.8038 34.9661
46 A 3075.5300 0.1694
47 B 3079.8511 1.1475
48 B 3165.8077 3.1729
49 A 3166.2176 0.1682
50 A 3185.3209 0.0965
51 B 3199.7220 0.3078
52 A 3203.5485 0.3608
53 B 3224.2765 0.0512
54 A 3225.2792 0.1138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)