WebMO Job Summary

262090: C6H14O (R)-2-ethoxybutane isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -312.397144657 Hartree
ZPE 0.191548 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.196037 Hartree
Enthalpy -312.195093 Hartree
Free Energy -312.240125 Hartree
Cv 33.580 cal/mol-K
Entropy 94.779 cal/mol-K
Dipole Moment 1.6734 Debye
Server class (263035)
CPU time 5934.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.391597937  
1 -312.395693222  
2 -312.396720680  
3 -312.397031782  
4 -312.397091457  
5 -312.397123408  
6 -312.397137676  
7 -312.397140549  
8 -312.397144510  
9 -312.397144657  
10 -312.397144657  
11 -312.397144657  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.48155 0.11613200756
b 1.59197 0.05310240326
c 1.18287 0.03945629613

Partial Charges

Atom Symbol Charge
1 C -0.497026  
2 C 0.219052  
3 C -0.153602  
4 C -0.471110  
5 H 0.119342  
6 H 0.116285  
7 H 0.127430  
8 H 0.107734  
9 H 0.109506  
10 H 0.078744  
11 O -0.372086  
12 C 0.122439  
13 C -0.466673  
14 H 0.122092  
15 H 0.121354  
16 H 0.128838  
17 H 0.103234  
18 H 0.103444  
19 H 0.121225  
20 H 0.130293  
21 H 0.129488  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 48.2163 0.8069
2 A 84.3032 3.7283
3 A 113.1259 1.9399
4 A 173.0768 1.9807
5 A 214.6435 0.1004
6 A 236.7479 1.1117
7 A 242.2981 0.0657
8 A 263.2883 2.3790
9 A 348.2393 4.8481
10 A 445.6557 0.7803
11 A 466.2418 0.7748
12 A 499.4914 4.9095
13 A 763.1982 1.4405
14 A 820.5201 1.5267
15 A 833.0157 4.1139
16 A 865.6038 12.4578
17 A 946.1581 14.8903
18 A 976.6969 18.5086
19 A 1002.6095 22.6195
20 A 1029.4448 8.9617
21 A 1081.6206 210.8126
22 A 1112.8728 33.2044
23 A 1128.0366 54.3841
24 A 1156.1600 44.5629
25 A 1176.0432 9.7480
26 A 1198.2315 18.8762
27 A 1299.3466 2.1847
28 A 1300.0376 3.4118
29 A 1332.2866 5.0120
30 A 1366.4184 43.5808
31 A 1392.6407 6.4988
32 A 1400.0936 10.3097
33 A 1401.8213 6.5838
34 A 1402.3599 12.7964
35 A 1427.0577 9.2116
36 A 1469.7503 1.0032
37 A 1474.8114 9.5194
38 A 1483.3824 2.9098
39 A 1485.5908 7.7941
40 A 1487.4375 5.3046
41 A 1489.0713 8.9176
42 A 1498.4610 11.6124
43 A 1519.7340 5.4314
44 A 2962.0178 41.5419
45 A 2974.8868 111.9375
46 A 3005.2876 55.0894
47 A 3014.6193 33.4392
48 A 3021.4182 56.2617
49 A 3026.5740 48.8137
50 A 3029.0196 27.5191
51 A 3048.3715 24.6108
52 A 3076.6275 66.0727
53 A 3087.2378 49.7203
54 A 3093.4435 54.8973
55 A 3093.9341 18.0090
56 A 3095.0118 50.8779
57 A 3095.5187 92.2403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT)