WebMO Job Summary

273828: C6H15O(+1) protonated 3-methyl-3-pentanol, 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 C6H15O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -312.72931221 Hartree
ZPE 0.202655 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.516147 Hartree
Enthalpy -312.515203 Hartree
Free Energy -312.561035 Hartree
Cv 38.057 cal/mol-K
Entropy 96.462 cal/mol-K
Dipole Moment 2.4173 Debye
Server class (274772)
CPU time 7720.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.700944999  
1 -312.721100293  
2 -312.726277183  
3 -312.727912433  
4 -312.728815526  
5 -312.729123489  
6 -312.729268139  
7 -312.729291285  
8 -312.729295658  
9 -312.729304482  
10 -312.729309356  
11 -312.729309018  
12 -312.729310965  
13 -312.729312168  
14 -312.729312210  
15 -312.729312210  
16 -312.729312210  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.93738 0.13133685972
b 1.55338 0.05181517942
c 1.53253 0.05111969828

Partial Charges

Atom Symbol Charge
1 C -0.466092  
2 C -0.068720  
3 C 0.124427  
4 C -0.001451  
5 C -0.515405  
6 H 0.161469  
7 H 0.145323  
8 H 0.144884  
9 H 0.137924  
10 H 0.172851  
11 C -0.498744  
12 H 0.174935  
13 H 0.191014  
14 H 0.151616  
15 O -0.266522  
16 H 0.328976  
17 H 0.335827  
18 H 0.144830  
19 H 0.174472  
20 H 0.172193  
21 H 0.102730  
22 H 0.153464  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 82.8682 0.4977
2 A 95.9059 7.9291
3 A 124.1918 41.6466
4 A 185.6020 0.8151
5 A 205.3922 0.7244
6 A 229.1559 22.7646
7 A 230.6428 0.1513
8 A 263.2239 41.4613
9 A 292.7048 4.8503
10 A 329.0879 0.1049
11 A 339.2754 2.0017
12 A 406.1098 2.3984
13 A 440.7246 17.3056
14 A 517.7551 22.8244
15 A 673.8878 234.6136
16 A 743.4502 10.3358
17 A 758.6222 12.1273
18 A 782.7748 10.5171
19 A 820.3333 3.9909
20 A 901.9577 6.4865
21 A 955.6552 14.2270
22 A 997.3522 1.6267
23 A 1012.5953 5.0110
24 A 1051.2714 0.6321
25 A 1091.2588 5.6718
26 A 1096.6218 0.3353
27 A 1141.8087 27.3994
28 A 1209.0120 34.3405
29 A 1262.7293 9.0485
30 A 1280.9621 2.8317
31 A 1339.0724 4.4572
32 A 1388.9935 5.9669
33 A 1392.4718 1.5675
34 A 1421.5812 29.9552
35 A 1431.4784 7.4334
36 A 1435.6490 0.3377
37 A 1457.1565 0.2265
38 A 1478.1156 4.4554
39 A 1480.8632 3.2841
40 A 1495.7375 28.7987
41 A 1498.0562 11.9264
42 A 1503.6440 10.1716
43 A 1510.7585 6.6198
44 A 1518.8436 9.4424
45 A 1641.0132 106.6441
46 A 3015.5203 15.3461
47 A 3021.8595 14.5055
48 A 3028.9466 10.8398
49 A 3041.6650 3.1054
50 A 3046.3270 3.7548
51 A 3050.5769 6.6238
52 A 3059.6526 6.1870
53 A 3096.3247 9.2687
54 A 3110.1159 2.0461
55 A 3115.1555 7.9687
56 A 3120.1778 6.2487
57 A 3124.3991 9.4296
58 A 3149.0986 1.6054
59 A 3682.9785 110.6386
60 A 3776.1647 157.4646
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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