WebMO Job Summary

262163: C5H11(+1) anti 2-pentyl carbocation (H2O, 95C), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=368.0
Method B3LYP
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.992189041 Hartree
ZPE 0.144991 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.836808 Hartree
Enthalpy -196.835643 Hartree
Free Energy -196.887215 Hartree
Cv 30.318 cal/mol-K
Entropy 87.941 cal/mol-K
Dipole Moment 5.4589 Debye
Server class (263108)
CPU time 4000.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.955283966  
1 -196.983134976  
2 -196.990115421  
3 -196.990641984  
4 -196.990994657  
5 -196.991341681  
6 -196.991622920  
7 -196.991967330  
8 -196.992040562  
9 -196.991927325  
10 -196.992161506  
11 -196.992188436  
12 -196.992189155  
13 -196.992188822  
14 -196.992189169  
15 -196.992189049  
16 -196.992189041  
17 -196.992189041  
18 -196.992189041  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.74306 0.65855759453
b 1.97220 0.06578551085
c 1.89824 0.06331847081

Partial Charges

Atom Symbol Charge
1 C -0.569469  
2 C 0.495055  
3 C -0.267487  
4 C -0.127239  
5 C -0.487629  
6 H 0.134529  
7 H 0.133017  
8 H 0.133191  
9 H 0.146062  
10 H 0.134153  
11 H 0.260192  
12 H 0.177406  
13 H 0.203140  
14 H 0.251405  
15 H 0.181639  
16 H 0.202035  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 71.9946 0.9727
2 A 120.5109 0.2918
3 A 194.4381 7.6125
4 A 203.9089 4.2103
5 A 247.9262 2.6936
6 A 382.0930 0.3889
7 A 426.7445 6.2935
8 A 563.6980 99.4476
9 A 708.9132 59.6589
10 A 747.4381 9.8727
11 A 877.5791 1.9274
12 A 922.1022 8.4778
13 A 962.3572 8.9533
14 A 1038.8498 0.8403
15 A 1065.7820 154.7504
16 A 1090.5820 1.8380
17 A 1161.4306 4.4435
18 A 1204.6990 10.0868
19 A 1258.6640 57.8667
20 A 1283.1849 21.9143
21 A 1311.7304 57.7465
22 A 1330.2948 17.6046
23 A 1338.9422 54.8113
24 A 1379.0196 9.5445
25 A 1399.6883 19.7524
26 A 1417.0520 4.9298
27 A 1462.3694 39.0015
28 A 1479.8802 3.7955
29 A 1490.1187 14.0683
30 A 1498.2718 14.6256
31 A 1529.7528 89.5261
32 A 2764.9314 142.9617
33 A 2906.5595 102.6988
34 A 3030.2456 26.8727
35 A 3044.5022 22.8480
36 A 3068.4053 8.5975
37 A 3071.7934 0.0854
38 A 3083.7884 6.0689
39 A 3097.8369 52.8536
40 A 3101.6404 35.6137
41 A 3138.9325 0.1905
42 A 3165.2495 4.5751
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON