WebMO Job Summary

592179: 1. C5H11(+1) tertiary cation, 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 -195.536844251 Hartree
MP2 Energy -196.29274062115 Hartree
ZPE 0.146624 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.138759 Hartree
Enthalpy -196.137815 Hartree
Free Energy -196.176764 Hartree
Cv 25.424 cal/mol-K
Entropy 81.977 cal/mol-K
Dipole Moment 1.7498 Debye
Server chem344 (2272667)
CPU time 15453.2 sec

Geometry Sequence Energies

Step Energy  
0 -195.531381454  
1 -195.535264610  
2 -195.535643224  
3 -195.517504066  
4 -195.536843932  
5 -195.536672624  
6 -195.536614288  
7 -195.536594571  
8 -195.536587034  
9 -195.536625775  
10 -195.536657236  
11 -195.536712147  
12 -195.536751878  
13 -195.536814176  
14 -195.536820176  
15 -195.536795812  
16 -195.536825144  
17 -195.536833465  
18 -195.536840164  
19 -195.536854193  
20 -195.536849097  
21 -195.536845287  
22 -195.536844251  
23 -195.536844251  
24 -195.536844251  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.85386 0.26197657047
b 3.54129 0.11812471947
c 2.60683 0.08695448903

Partial Charges

Atom Symbol Charge
1 C -0.771493  
2 C 0.954251  
3 C -0.559102  
4 H 0.188775  
5 H 0.235441  
6 H 0.205728  
7 C -0.327404  
8 C -0.471642  
9 H 0.176595  
10 H 0.146283  
11 H 0.161871  
12 H 0.197822  
13 H 0.221718  
14 H 0.216247  
15 H 0.236586  
16 H 0.188322  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 74.9767 1.9000
2 A 91.8928 1.6224
3 A 195.6085 4.8559
4 A 249.4364 0.9984
5 A 271.8642 0.5252
6 A 391.6123 6.1164
7 A 407.4492 0.3803
8 A 506.5341 0.2144
9 A 612.1559 8.0929
10 A 751.8352 2.2987
11 A 798.7691 13.3393
12 A 923.8923 24.0236
13 A 963.9653 10.4576
14 A 1002.4124 17.7020
15 A 1031.6537 5.5629
16 A 1089.6321 21.5820
17 A 1126.4914 15.2283
18 A 1221.7646 36.2482
19 A 1272.8265 21.4817
20 A 1310.3420 100.3321
21 A 1346.1036 70.1342
22 A 1356.2565 11.7649
23 A 1384.4388 51.8540
24 A 1425.2787 15.0093
25 A 1449.7544 4.6813
26 A 1455.9330 3.2531
27 A 1479.8504 20.6653
28 A 1515.9944 25.7596
29 A 1522.9774 14.2191
30 A 1532.6214 18.2547
31 A 1537.6807 15.8632
32 A 2928.4356 79.0929
33 A 2985.9810 76.7145
34 A 3011.1693 42.3725
35 A 3067.9013 12.7378
36 A 3087.9116 1.1098
37 A 3098.4328 12.7133
38 A 3113.1232 8.5748
39 A 3174.6759 1.9352
40 A 3185.4206 0.4317
41 A 3200.5288 3.9552
42 A 3204.8363 4.2483
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.