WebMO Job Summary

262089: C6H14O (R)-2-ethoxybutane, 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=ethanol)
Method B3LYP
Stoichiometry C6H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -312.393853227 Hartree
ZPE 0.191925 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.192477 Hartree
Enthalpy -312.191533 Hartree
Free Energy -312.236200 Hartree
Cv 33.505 cal/mol-K
Entropy 94.010 cal/mol-K
Dipole Moment 1.8383 Debye
Server class (263034)
CPU time 10922.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.358668747  
1 -312.382229596  
2 -312.385873403  
3 -312.389086880  
4 -312.390026678  
5 -312.390722853  
6 -312.391056389  
7 -312.391284284  
8 -312.391466896  
9 -312.391640040  
10 -312.371871113  
11 -312.392997641  
12 -312.389953917  
13 -312.392759829  
14 -312.393317837  
15 -312.392472244  
16 -312.393723626  
17 -312.393785574  
18 -312.393828527  
19 -312.393842617  
20 -312.393852916  
21 -312.393853199  
22 -312.393853227  
23 -312.393853227  
24 -312.393853227  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.18540 0.10625350688
b 1.78135 0.05941944010
c 1.29370 0.04315318700

Partial Charges

Atom Symbol Charge
1 C -0.526140  
2 C 0.307599  
3 C -0.110974  
4 C -0.467482  
5 H 0.119264  
6 H 0.117129  
7 H 0.121594  
8 H 0.107433  
9 H 0.106443  
10 H 0.081765  
11 O -0.410734  
12 C 0.017276  
13 C -0.434090  
14 H 0.120744  
15 H 0.121126  
16 H 0.128047  
17 H 0.104262  
18 H 0.104450  
19 H 0.130034  
20 H 0.131205  
21 H 0.131048  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 45.4067 0.4457
2 A 80.6221 3.0762
3 A 146.1932 3.2458
4 A 205.1082 1.3317
5 A 225.3424 1.7053
6 A 232.6504 2.0165
7 A 250.4602 0.2798
8 A 256.4623 2.0073
9 A 345.8227 4.0342
10 A 398.1637 3.2982
11 A 483.8122 6.4865
12 A 564.5291 1.2001
13 A 759.8486 5.5668
14 A 805.4362 4.0213
15 A 824.2482 0.7768
16 A 861.1130 15.5159
17 A 937.9915 18.4840
18 A 977.0678 15.9970
19 A 999.2706 23.4643
20 A 1023.6671 9.5585
21 A 1058.0399 153.7161
22 A 1114.5134 15.7113
23 A 1123.6623 16.4474
24 A 1162.0049 138.0273
25 A 1174.7838 8.6008
26 A 1191.3575 7.2680
27 A 1297.1591 7.6445
28 A 1304.2057 1.4818
29 A 1330.7954 3.7446
30 A 1387.8812 3.6853
31 A 1394.7370 3.5562
32 A 1398.2404 11.1858
33 A 1402.0545 7.4176
34 A 1407.5689 3.2596
35 A 1419.3627 27.1742
36 A 1474.8651 8.8025
37 A 1478.7710 0.5324
38 A 1482.9666 3.8367
39 A 1487.3346 14.9099
40 A 1487.8099 4.5265
41 A 1493.3178 2.0053
42 A 1498.8809 19.2186
43 A 1521.2259 3.2369
44 A 2994.2545 55.4434
45 A 3016.4610 27.2799
46 A 3022.1181 26.2591
47 A 3023.2391 50.2817
48 A 3025.8412 36.3026
49 A 3028.4392 35.6795
50 A 3030.2321 58.1647
51 A 3047.9152 37.2615
52 A 3078.3718 67.5276
53 A 3090.2657 8.4977
54 A 3092.1297 99.7803
55 A 3092.9231 48.8481
56 A 3093.7615 91.9063
57 A 3094.5738 31.8313
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')