WebMO Job Summary

262355: C6H14O 3,3-dimethyl-1-butanol, 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 C6H14O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -312.396288119 Hartree
ZPE 0.192006 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.194805 Hartree
Enthalpy -312.193861 Hartree
Free Energy -312.237821 Hartree
Cv 34.673 cal/mol-K
Entropy 92.522 cal/mol-K
Dipole Moment 1.5920 Debye
Server class (263300)
CPU time 2778.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.381317003  
1 -312.394640040  
2 -312.395996617  
3 -312.396273119  
4 -312.396287175  
5 -312.396288119  
6 -312.396288119  
7 -312.396288119  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.11717 0.13733400858
b 1.40057 0.04671798648
c 1.38073 0.04605619532

Partial Charges

Atom Symbol Charge
1 C -0.125388  
2 C -0.229840  
3 C 0.466841  
4 C -0.455452  
5 H 0.116808  
6 H 0.119626  
7 H 0.111231  
8 C -0.492855  
9 H 0.116095  
10 H 0.119135  
11 H 0.119135  
12 C -0.455452  
13 H 0.116808  
14 H 0.111231  
15 H 0.119626  
16 H 0.110076  
17 H 0.110076  
18 O -0.430571  
19 H 0.257712  
20 H 0.097578  
21 H 0.097578  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 62.3019 11.4996
2 A" 106.1331 0.0808
3 A' 189.3181 2.1833
4 A" 225.6841 8.2571
5 A" 246.9635 100.8141
6 A' 264.6669 0.0003
7 A" 274.2870 0.5429
8 A' 328.7888 4.4752
9 A" 333.0423 0.0149
10 A' 342.2378 0.7363
11 A" 417.0235 0.0350
12 A' 435.8679 4.8904
13 A' 504.4823 3.6001
14 A' 751.6014 3.5954
15 A" 795.9076 0.1343
16 A' 911.5562 9.6410
17 A" 928.6536 0.1221
18 A' 937.8230 5.1840
19 A" 962.2436 0.0192
20 A" 993.6134 0.0002
21 A' 1007.3471 4.8995
22 A' 1040.1684 103.1689
23 A' 1062.4374 0.5432
24 A" 1097.4571 0.2663
25 A' 1205.0210 7.3629
26 A" 1213.6587 3.8445
27 A' 1254.8896 17.8346
28 A' 1271.9070 21.8549
29 A" 1281.5850 1.8527
30 A" 1338.8708 0.1955
31 A' 1353.9131 13.2745
32 A' 1401.3462 8.9278
33 A" 1402.2939 9.7181
34 A' 1432.6197 2.9649
35 A' 1448.8472 2.6207
36 A" 1483.9905 0.1054
37 A' 1484.9849 0.3873
38 A" 1488.7993 0.2961
39 A' 1493.9021 0.5755
40 A" 1509.2972 6.0659
41 A' 1511.6227 8.3824
42 A' 1517.7957 17.0110
43 A' 1527.5281 1.1272
44 A' 2991.7795 29.7600
45 A' 3012.6462 15.5898
46 A" 3012.9995 7.7517
47 A' 3015.6670 60.6521
48 A" 3019.6819 46.2087
49 A' 3024.2550 7.0944
50 A" 3055.5315 37.5421
51 A" 3072.8035 3.0652
52 A' 3072.9112 1.7455
53 A" 3077.6392 36.2607
54 A' 3080.0571 86.6837
55 A" 3080.7083 26.0538
56 A' 3084.2993 69.8220
57 A' 3837.4310 29.8549
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967