WebMO Job Summary

240061: C8H10O anti-bredt olefin, 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 C8H10O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -386.108365448 Hartree
ZPE 0.161113 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.940069 Hartree
Enthalpy -385.939125 Hartree
Free Energy -385.978624 Hartree
Cv 29.529 cal/mol-K
Entropy 83.133 cal/mol-K
Dipole Moment 4.3647 Debye
Server class (240965)
CPU time 14881.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -385.803715161  
1 -385.847156351  
2 -385.905142684  
3 -385.940690609  
4 -385.942704788  
5 -385.970525786  
6 -385.992846703  
7 -386.025318640  
8 -386.062862791  
9 -386.076045309  
10 -386.086418491  
11 -386.092601411  
12 -386.096569165  
13 -386.101184532  
14 -386.104653858  
15 -386.106945767  
16 -386.107980223  
17 -386.108268798  
18 -386.108343000  
19 -386.108361708  
20 -386.108364709  
21 -386.108365448  
22 -386.108365448  
23 -386.108365448  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.58748 0.08630904250
b 1.69471 0.05652944078
c 1.61910 0.05400736265

Partial Charges

Atom Symbol Charge
1 C -0.442188  
2 C -0.175155  
3 C -0.061615  
4 C -0.202280  
5 C -0.364861  
6 C 0.482486  
7 C -0.138317  
8 C 0.218400  
9 O -0.423803  
10 H 0.107891  
11 H 0.113448  
12 H 0.097363  
13 H 0.117674  
14 H 0.113568  
15 H 0.104935  
16 H 0.106531  
17 H 0.113455  
18 H 0.126011  
19 H 0.106457  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 107.7133 4.8242
2 A 163.8746 1.1634
3 A 293.6953 0.1359
4 A 370.9932 1.3423
5 A 411.0941 5.3943
6 A 431.8100 0.3909
7 A 476.7495 7.7132
8 A 547.8649 4.8748
9 A 636.7408 9.8961
10 A 693.6620 8.5628
11 A 721.2784 64.4292
12 A 770.0941 1.2070
13 A 794.5916 42.9527
14 A 813.9085 1.9461
15 A 827.7361 21.4647
16 A 861.9470 19.7308
17 A 876.2254 24.9799
18 A 909.2303 5.1432
19 A 930.5986 6.9414
20 A 968.0788 9.1839
21 A 1016.6655 3.3801
22 A 1020.5395 21.5292
23 A 1087.7322 4.0412
24 A 1106.3144 1.6715
25 A 1144.7576 2.7478
26 A 1177.4023 7.4746
27 A 1192.5182 7.7168
28 A 1207.2424 4.1305
29 A 1246.7005 3.2703
30 A 1264.8573 9.2591
31 A 1285.4850 0.4061
32 A 1304.4012 3.7127
33 A 1306.1516 6.6680
34 A 1332.1623 1.6862
35 A 1350.9876 1.9430
36 A 1474.9612 0.5441
37 A 1495.4816 2.8539
38 A 1499.2955 6.6501
39 A 1520.7300 1.8711
40 A 1543.2462 37.8306
41 A 1758.6385 532.6145
42 A 3034.6950 22.0055
43 A 3047.8804 21.5239
44 A 3049.5650 56.1336
45 A 3066.0479 34.0707
46 A 3080.5621 6.7919
47 A 3082.8706 3.0025
48 A 3090.7826 8.9471
49 A 3093.4220 16.6428
50 A 3110.0520 26.0091
51 A 3120.2679 16.2789
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The lyf so short, the craft so long to lerne. -- Chaucer