WebMO Job Summary

567288: C5H11(+1) MP2 tertiary cation C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -195.536845233 Hartree
MP2 Energy -196.29274062029 Hartree
ZPE 0.146623 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.138759 Hartree
Enthalpy -196.137815 Hartree
Free Energy -196.176769 Hartree
Cv 25.425 cal/mol-K
Entropy 81.987 cal/mol-K
Dipole Moment 1.7498 Debye
Server chem344 (2213326)
CPU time 18921 sec

Geometry Sequence Energies

Step Energy  
0 -195.532244576  
1 -195.534745683  
2 -195.534882103  
3 -195.535758748  
4 -195.533326768  
5 -195.536014888  
6 -195.535976460  
7 -195.535932881  
8 -195.535873253  
9 -195.535735473  
10 -195.535685320  
11 -195.535101110  
12 -195.536112332  
13 -195.536280316  
14 -195.536567743  
15 -195.536635096  
16 -195.536689717  
17 -195.536723405  
18 -195.536747445  
19 -195.536786560  
20 -195.536828712  
21 -195.536841141  
22 -195.536844853  
23 -195.536844722  
24 -195.536845233  
25 -195.536845233  
26 -195.536845233  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.85388 0.26197723760
b 3.54135 0.11812672085
c 2.60684 0.08695482259

Partial Charges

Atom Symbol Charge
1 C -0.771590  
2 C 0.954428  
3 C -0.559134  
4 H 0.188774  
5 H 0.205734  
6 H 0.235439  
7 C -0.327519  
8 C -0.471567  
9 H 0.176596  
10 H 0.161855  
11 H 0.146274  
12 H 0.221708  
13 H 0.197844  
14 H 0.236568  
15 H 0.216279  
16 H 0.188312  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 74.7183 1.8871
2 A 91.7766 1.6369
3 A 195.5091 4.8630
4 A 249.4646 0.9967
5 A 271.8479 0.5264
6 A 391.5590 6.1100
7 A 407.4374 0.3777
8 A 506.4936 0.2143
9 A 612.2698 8.0623
10 A 751.8329 2.2999
11 A 798.7132 13.3298
12 A 923.9441 24.0201
13 A 963.8990 10.4868
14 A 1002.4468 17.6692
15 A 1031.6172 5.5341
16 A 1089.6199 21.5987
17 A 1126.4967 15.2239
18 A 1221.7754 36.3200
19 A 1272.8124 21.4945
20 A 1310.3106 100.3478
21 A 1346.0462 70.1224
22 A 1356.2464 11.8296
23 A 1384.4179 51.8335
24 A 1425.2635 14.9873
25 A 1449.7898 4.6643
26 A 1455.9360 3.2605
27 A 1479.8236 20.6824
28 A 1515.9709 25.7369
29 A 1522.9753 14.2264
30 A 1532.6230 18.2685
31 A 1537.6678 15.8662
32 A 2928.7516 79.0862
33 A 2986.0504 76.6663
34 A 3011.2995 42.3829
35 A 3067.8042 12.7476
36 A 3087.9048 1.1065
37 A 3098.2620 12.7450
38 A 3113.0996 8.5800
39 A 3174.6672 1.9354
40 A 3185.4137 0.4326
41 A 3200.5103 3.9557
42 A 3204.8510 4.2532
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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