WebMO Job Summary

273829: C6H13(+1) 3-methyl-3-pentyl 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 C6H13(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -236.257676952 Hartree
ZPE 0.172865 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.076112 Hartree
Enthalpy -236.075168 Hartree
Free Energy -236.117875 Hartree
Cv 30.582 cal/mol-K
Entropy 89.885 cal/mol-K
Dipole Moment 1.2534 Debye
Server class (274773)
CPU time 1995.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -236.234559149  
1 -236.253191143  
2 -236.256930841  
3 -236.257660400  
4 -236.257676319  
5 -236.257676952  
6 -236.257676952  
7 -236.257676952  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.04145 0.16816467077
b 2.30970 0.07704329907
c 1.66292 0.05546904052

Partial Charges

Atom Symbol Charge
1 C -0.523176  
2 C 0.995899  
3 C -0.455722  
4 C -0.533182  
5 H 0.169852  
6 H 0.151001  
7 H 0.151001  
8 H 0.204136  
9 H 0.204136  
10 C -0.461410  
11 C -0.383337  
12 H 0.171936  
13 H 0.148908  
14 H 0.148908  
15 H 0.207802  
16 H 0.207802  
17 H 0.176312  
18 H 0.209567  
19 H 0.209567  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 43.1089 0.0378
2 A" 73.6895 2.0296
3 A" 160.9131 5.0131
4 A' 212.5174 1.0283
5 A" 232.1531 1.1834
6 A" 238.2796 0.0007
7 A' 302.3699 0.0977
8 A" 378.5583 7.1487
9 A' 442.6653 0.5391
10 A' 522.2681 2.7786
11 A" 574.0336 0.0029
12 A" 698.0819 5.9208
13 A' 734.4449 1.9816
14 A" 905.8534 12.4560
15 A' 921.3044 25.1290
16 A" 983.4029 0.0199
17 A' 1001.6020 3.7766
18 A' 1016.3390 7.9841
19 A' 1069.1261 30.4257
20 A' 1074.7153 13.1450
21 A" 1122.4975 2.0015
22 A' 1189.5406 67.7366
23 A" 1230.5718 0.0104
24 A' 1245.0184 85.6412
25 A" 1281.1197 0.0016
26 A' 1326.5278 41.3717
27 A' 1338.0662 54.4269
28 A' 1349.1706 39.6890
29 A' 1411.6143 1.0738
30 A' 1432.3781 6.8376
31 A" 1437.8162 13.2572
32 A' 1438.0580 1.1226
33 A' 1440.5042 4.6838
34 A' 1487.4567 29.4450
35 A' 1499.3973 9.7264
36 A" 1503.4270 3.2184
37 A" 1505.8774 35.9929
38 A' 1507.6347 8.1335
39 A" 2947.7965 2.4481
40 A' 2950.6822 90.2119
41 A" 2954.9227 8.8933
42 A' 2957.3253 42.4000
43 A' 2997.3013 28.9789
44 A" 3025.2315 8.1982
45 A' 3046.2049 2.7824
46 A' 3048.3436 2.9964
47 A" 3107.9951 5.0590
48 A" 3110.9312 4.7014
49 A' 3124.7433 2.0881
50 A' 3126.0275 2.0113
51 A' 3149.5392 3.5677
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS