WebMO Job Summary

556863: C8H14O2 E-2-octenoic acid in ether C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity
Stoichiometry C8H14O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -463.742810448 Hartree
ZPE 0.210286 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.520675 Hartree
Enthalpy -463.519731 Hartree
Free Energy -463.571931 Hartree
Cv 41.491 cal/mol-K
Entropy 109.865 cal/mol-K
Dipole Moment 2.2522 Debye
Server batch (569926)
CPU time 4837.3 sec

Geometry Sequence Energies

Step Energy  
0 -463.739638883  
1 -463.740338702  
2 -463.740529614  
3 -463.741239196  
4 -463.742052763  
5 -463.742744152  
6 -463.742789129  
7 -463.742809280  
8 -463.742810426  
9 -463.742810448  
10 -463.742810448  
11 -463.742810448  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.26468 0.17561082207
b 0.32088 0.01070340469
c 0.31607 0.01054296036

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 35.1219 0.3712
2 A 49.1612 0.3597
3 A 61.6334 0.9331
4 A 104.6342 0.3565
5 A 130.9925 0.2728
6 A 154.3272 0.4149
7 A 159.6686 0.4305
8 A 206.0431 1.2456
9 A 249.3225 0.0035
10 A 272.3124 0.6009
11 A 331.1046 1.4255
12 A 436.9332 2.6221
13 A 440.5744 10.4381
14 A 512.0102 23.4847
15 A 608.9705 93.0824
16 A 654.0488 41.7404
17 A 736.0203 62.2712
18 A 739.7243 5.4533
19 A 767.9731 6.6006
20 A 843.9743 14.1215
21 A 879.9193 14.4488
22 A 905.1752 1.4099
23 A 940.0233 16.3782
24 A 987.5099 2.5928
25 A 1012.1377 7.1778
26 A 1027.3556 18.8751
27 A 1042.3399 8.0677
28 A 1061.4253 52.4446
29 A 1072.2603 9.3311
30 A 1135.5408 88.1969
31 A 1140.8657 206.6873
32 A 1187.1170 182.1983
33 A 1238.5659 13.2445
34 A 1266.4135 2.0104
35 A 1290.0118 7.7107
36 A 1314.3242 1.6804
37 A 1325.9783 16.4192
38 A 1344.8868 3.1991
39 A 1345.7137 0.7022
40 A 1353.0528 0.5159
41 A 1393.4772 27.6133
42 A 1410.2520 121.2766
43 A 1421.0984 0.4405
44 A 1436.3453 0.8177
45 A 1501.0345 5.8248
46 A 1507.3322 0.5478
47 A 1515.5284 1.7569
48 A 1523.1898 6.4583
49 A 1528.3539 0.0854
50 A 1538.3496 4.9291
51 A 1718.1897 218.1907
52 A 1798.3986 326.9283
53 A 3014.6455 6.7525
54 A 3018.5039 20.8550
55 A 3025.0146 14.3297
56 A 3032.8178 99.4875
57 A 3039.1551 4.6731
58 A 3039.9742 50.5517
59 A 3056.9378 10.4300
60 A 3068.7112 32.2869
61 A 3084.7914 93.4815
62 A 3103.6602 93.8981
63 A 3109.1690 57.1598
64 A 3164.8884 8.8382
65 A 3202.1922 8.7177
66 A 3687.7369 91.8748
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981