WebMO Job Summary

262210: C5H11(+1) anti 3-pentyl carbocation C2 (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 C2
Basis 6-311+G(2d,p)
RB3LYP Energy -196.993005027 Hartree
ZPE 0.145276 Hartree
Conditions 368.000K, 1.00000 atm
Internal Energy -196.837429 Hartree
Enthalpy -196.836263 Hartree
Free Energy -196.886601 Hartree
Cv 30.266 cal/mol-K
Entropy 85.835 cal/mol-K
Dipole Moment 0.1362 Debye
Server class (263155)
CPU time 868.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.993005027  
1 -196.993005027  
2 -196.993005027  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.07692 0.63633755590
b 1.96125 0.06542025817
c 1.90471 0.06353428678

Partial Charges

Atom Symbol Charge
1 C -0.467683  
2 C -0.254503  
3 C 0.493220  
4 C -0.254503  
5 C -0.467683  
6 H 0.149864  
7 H 0.148143  
8 H 0.157563  
9 H 0.175240  
10 H 0.246924  
11 H 0.195681  
12 H 0.246924  
13 H 0.175240  
14 H 0.149864  
15 H 0.148143  
16 H 0.157563  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B 87.6021 1.0057
2 A 148.3272 6.0941
3 A 183.5500 2.1519
4 B 216.9600 3.3265
5 A 229.7741 0.9625
6 B 417.2447 19.8130
7 A 418.9848 0.1885
8 B 595.5965 161.8912
9 A 612.1578 1.7239
10 B 846.7968 5.3406
11 A 869.4182 23.1015
12 A 937.4200 1.0936
13 B 952.6111 11.4961
14 B 1040.9858 162.3406
15 B 1058.9452 7.7612
16 A 1069.4163 1.1935
17 A 1163.1620 3.3395
18 B 1166.6330 9.2186
19 A 1251.0093 0.4215
20 B 1255.6497 18.6542
21 B 1304.1929 0.9012
22 A 1329.9388 42.8918
23 B 1372.8928 43.1035
24 A 1394.1664 2.4924
25 B 1416.7240 2.1428
26 A 1421.0491 8.3377
27 B 1481.5057 10.2726
28 A 1485.2587 0.9618
29 B 1490.2552 26.2301
30 A 1495.0683 27.6010
31 B 1528.7698 105.0276
32 B 2794.9455 256.9630
33 A 2807.4584 9.1731
34 B 3053.4572 21.9011
35 A 3053.7826 7.0378
36 A 3086.0116 0.1081
37 B 3088.3903 7.4486
38 A 3121.9836 12.2450
39 B 3122.6393 15.1897
40 A 3129.9810 0.0927
41 B 3133.9318 14.6833
42 A 3134.2888 10.6913
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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