WebMO Job Summary

366742: C6H10 gauche,E,E-2,4-hexadiene C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -234.626409908 Hartree
ZPE 0.141990 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.476770 Hartree
Enthalpy -234.475826 Hartree
Free Energy -234.515075 Hartree
Cv 26.334 cal/mol-K
Entropy 82.606 cal/mol-K
Dipole Moment 0.2359 Debye
Server batch (377166)
CPU time 252.7 sec

Geometry Sequence Energies

Step Energy  
0 -234.625934326  
1 -234.626002796  
2 -234.626042193  
3 -234.625792217  
4 -234.626079130  
5 -234.625688543  
6 -234.626295404  
7 -234.626402657  
8 -234.626408143  
9 -234.626409392  
10 -234.626409779  
11 -234.626409908  
12 -234.626409908  
13 -234.626409908  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.76978 0.49266683020
b 1.35626 0.04523996398
c 1.26951 0.04234629545

Partial Charges

Atom Symbol Charge
1 C -0.488798  
2 C -0.083902  
3 C -0.128973  
4 C -0.128973  
5 C -0.083902  
6 C -0.488798  
7 H 0.154676  
8 H 0.155038  
9 H 0.152506  
10 H 0.122704  
11 H 0.116749  
12 H 0.116749  
13 H 0.122704  
14 H 0.155038  
15 H 0.152506  
16 H 0.154676  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 110.4530 0.0045
2 A 142.5367 0.1828
3 B 144.1220 2.0730
4 B 207.2005 1.1065
5 A 217.5867 0.0046
6 A 341.4291 0.2149
7 B 344.3050 3.0652
8 A 386.2390 1.1087
9 B 665.3442 2.0657
10 B 769.4641 1.3552
11 A 839.9961 0.2438
12 A 901.6920 3.8403
13 B 952.7429 10.3416
14 A 1003.4777 4.3834
15 B 1013.0099 48.9605
16 A 1074.7843 0.0918
17 B 1075.9516 1.0549
18 A 1093.9189 3.1302
19 A 1119.6781 0.3650
20 B 1151.9396 1.4925
21 A 1327.9240 0.1868
22 B 1329.0857 1.0736
23 B 1354.6070 4.7134
24 A 1367.9855 0.0532
25 B 1441.3245 2.1769
26 A 1442.3240 1.2958
27 A 1508.2791 1.0437
28 B 1508.4889 11.0640
29 A 1521.3210 14.6044
30 B 1521.6614 1.3002
31 A 1718.7808 0.1639
32 B 1739.4813 8.1649
33 B 3026.1282 83.9162
34 A 3026.8014 5.2922
35 A 3069.6102 3.5482
36 B 3069.7541 52.6286
37 B 3113.7019 2.1906
38 A 3113.8763 25.6495
39 B 3125.5063 22.3583
40 A 3141.4061 22.9042
41 B 3148.5998 26.1760
42 A 3153.8263 49.7037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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