WebMO Job Summary

402261: C10H14O, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -464.863938413 Hartree
ZPE 0.216556 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -464.635905 Hartree
Enthalpy -464.634960 Hartree
Free Energy -464.686560 Hartree
Cv 43.171 cal/mol-K
Entropy 108.600 cal/mol-K
Dipole Moment 2.0090 Debye
Server batch (413431)
CPU time 29553.8 sec

Geometry Sequence Energies

Step Energy  
0 -464.837275470  
1 -464.857877883  
2 -464.859664351  
3 -464.860349297  
4 -464.861625514  
5 -464.780528455  
6 -464.861821952  
7 -464.863447084  
8 -464.863766448  
9 -464.863811089  
10 -464.863925856  
11 -464.863927938  
12 -464.863928874  
13 -464.863929875  
14 -464.863931911  
15 -464.863936240  
16 -464.863936081  
17 -464.863937059  
18 -464.863937122  
19 -464.863937861  
20 -464.863938353  
21 -464.863938413  
22 -464.863938413  
23 -464.863938413  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.02736 0.10098185992
b 0.53700 0.01791239191
c 0.47369 0.01580059763

Partial Charges

Atom Symbol Charge
1 C -0.436480  
2 C -0.479717  
3 H 0.121229  
4 H 0.123208  
5 H 0.125050  
6 C 0.931533  
7 C -0.928030  
8 C -0.000834  
9 C 0.962707  
10 C -0.819302  
11 C 0.064618  
12 H 0.078418  
13 H 0.089737  
14 C -0.211086  
15 C -0.413733  
16 H 0.137037  
17 H 0.128506  
18 H 0.119256  
19 O -0.371608  
20 H 0.236587  
21 H 0.100836  
22 H 0.098732  
23 H 0.088955  
24 H 0.125178  
25 H 0.129202  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 15.8695 0.9389
2 A 20.4917 0.2576
3 A 88.0024 0.1753
4 A 159.2377 0.5535
5 A 210.0091 6.4136
6 A 243.3975 8.6774
7 A 266.6031 59.8994
8 A 283.3940 6.1596
9 A 289.2136 48.1161
10 A 328.8762 8.3392
11 A 393.0221 0.8321
12 A 412.4278 0.1041
13 A 438.6889 3.8494
14 A 477.0757 13.7512
15 A 510.8733 4.6818
16 A 585.6811 16.3509
17 A 656.5088 0.2476
18 A 685.1272 6.8245
19 A 728.2971 9.0129
20 A 785.8395 0.2840
21 A 807.7683 4.9481
22 A 849.2735 7.1299
23 A 857.4479 24.8558
24 A 895.9831 22.7097
25 A 967.0975 0.4351
26 A 981.6208 0.0295
27 A 989.0240 1.7472
28 A 1020.7861 33.4674
29 A 1040.4125 12.5901
30 A 1064.0683 13.4131
31 A 1084.8228 39.4334
32 A 1090.5925 20.5128
33 A 1108.7076 0.1569
34 A 1152.5307 1.3926
35 A 1204.9973 13.8000
36 A 1218.3878 0.0503
37 A 1226.5985 4.9966
38 A 1260.4631 10.3275
39 A 1302.7710 0.1065
40 A 1308.3171 8.3883
41 A 1332.5424 1.4988
42 A 1369.6911 40.5459
43 A 1379.8204 0.0283
44 A 1407.7052 29.8030
45 A 1409.5145 35.1402
46 A 1416.6351 0.4295
47 A 1449.7598 17.7861
48 A 1481.9241 6.0316
49 A 1495.4589 5.6062
50 A 1498.7625 4.7144
51 A 1501.8233 8.0391
52 A 1509.1750 6.2461
53 A 1550.3705 17.3277
54 A 1605.4700 0.2251
55 A 1651.6657 5.1706
56 A 3008.6775 19.8494
57 A 3025.4939 9.3380
58 A 3027.9189 12.1264
59 A 3028.1400 21.7760
60 A 3032.9923 16.8007
61 A 3088.0577 17.9334
62 A 3088.2377 44.1990
63 A 3090.0085 36.9979
64 A 3107.9204 24.4885
65 A 3147.8561 14.3780
66 A 3165.2838 3.9796
67 A 3184.4170 19.5511
68 A 3186.7062 3.0789
69 A 3804.6757 19.4967
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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