WebMO Job Summary

200945: C14H21ON, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H21NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -676.130674131 Hartree
ZPE 0.326956 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -675.786389 Hartree
Enthalpy -675.785444 Hartree
Free Energy -675.850346 Hartree
Cv 64.172 cal/mol-K
Entropy 136.597 cal/mol-K
Dipole Moment 3.1700 Debye
Server batch (203334)
CPU time 9135.5 sec

Geometry Sequence Energies

Step Energy  
0 -676.059804123  
1 -676.099192260  
2 -676.118908938  
3 -676.127030326  
4 -676.129250689  
5 -676.128717742  
6 -676.129521396  
7 -676.127986220  
8 -676.129853137  
9 -676.130018503  
10 -676.129734900  
11 -676.130035073  
12 -676.130542118  
13 -676.130637672  
14 -676.130645658  
15 -676.130668126  
16 -676.130672007  
17 -676.130672581  
18 -676.130673585  
19 -676.130673723  
20 -676.130673808  
21 -676.130673891  
22 -676.130674021  
23 -676.130674109  
24 -676.130674131  
25 -676.130674131  
26 -676.130674131  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.82847 0.02763478459
b 0.28744 0.00958796635
c 0.23987 0.00800120195

Partial Charges

Atom Symbol Charge
1 C -0.180097  
2 C -0.454495  
3 H 0.148725  
4 H 0.145398  
5 H 0.148334  
6 C -0.048512  
7 C -0.473066  
8 H 0.173702  
9 H 0.139297  
10 H 0.138473  
11 C -0.392305  
12 C 0.605638  
13 N -0.411855  
14 C -0.320983  
15 H 0.206010  
16 H 0.148138  
17 H 0.148506  
18 C -0.316884  
19 H 0.176831  
20 H 0.157773  
21 H 0.155301  
22 O -0.523484  
23 H 0.152480  
24 H 0.166316  
25 H 0.150088  
26 C 0.179434  
27 C -0.183912  
28 C -0.131566  
29 C -0.132440  
30 C -0.126678  
31 C -0.197650  
32 H 0.118945  
33 H 0.125709  
34 H 0.126894  
35 H 0.128142  
36 H 0.130476  
37 H 0.123317  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.8135 1.8086
2 A 38.9553 0.7777
3 A 44.1905 0.2660
4 A 51.2006 0.2308
5 A 64.4880 0.7578
6 A 104.1726 0.6727
7 A 128.6082 0.8863
8 A 141.5286 2.2521
9 A 153.0649 1.3447
10 A 211.5407 0.4920
11 A 227.8403 0.2040
12 A 235.0999 4.7306
13 A 238.0935 0.0487
14 A 247.7034 1.0551
15 A 270.0267 1.2540
16 A 295.2994 0.2752
17 A 326.7578 2.1486
18 A 383.6114 0.9217
19 A 391.8780 12.4107
20 A 422.1535 0.0235
21 A 442.5874 3.3370
22 A 468.0828 1.4218
23 A 548.8460 5.3350
24 A 554.4557 8.9552
25 A 577.8417 2.8148
26 A 616.1312 6.4006
27 A 633.2842 0.4438
28 A 649.9507 1.4250
29 A 719.9108 28.7883
30 A 742.6080 3.6950
31 A 786.7456 18.1109
32 A 806.7474 2.7392
33 A 856.4185 2.2701
34 A 862.5872 0.0761
35 A 914.1842 2.3301
36 A 926.3721 4.1723
37 A 943.1781 2.2438
38 A 968.6547 0.0410
39 A 987.7540 7.6649
40 A 993.6514 0.3630
41 A 1006.2681 4.7370
42 A 1017.9474 0.9581
43 A 1043.3515 22.2571
44 A 1060.2980 8.2578
45 A 1077.5973 19.3814
46 A 1088.7565 3.2341
47 A 1089.5394 6.7812
48 A 1126.8643 10.6717
49 A 1139.4625 0.0681
50 A 1143.0251 10.0203
51 A 1153.0067 70.5951
52 A 1170.9528 91.3984
53 A 1187.2665 2.5195
54 A 1192.5596 0.2007
55 A 1219.3848 0.1347
56 A 1226.9263 3.5352
57 A 1270.0313 4.7181
58 A 1291.2291 20.8073
59 A 1293.7805 24.5150
60 A 1324.9221 1.7819
61 A 1347.2537 1.3160
62 A 1365.6572 0.2238
63 A 1379.5662 9.4688
64 A 1401.8774 13.3669
65 A 1412.3137 4.2851
66 A 1435.8044 31.8989
67 A 1440.4621 27.7894
68 A 1444.7771 74.2817
69 A 1454.7248 76.8744
70 A 1486.6413 5.4872
71 A 1500.3247 9.0880
72 A 1503.3377 13.1123
73 A 1515.0434 0.4047
74 A 1524.1144 3.8183
75 A 1530.2898 16.8431
76 A 1530.7445 2.5533
77 A 1533.1250 12.8011
78 A 1534.2393 5.5418
79 A 1546.0454 11.1419
80 A 1551.5874 3.2918
81 A 1565.8568 26.1156
82 A 1640.2980 1.4634
83 A 1663.0104 4.2430
84 A 1748.5103 246.0952
85 A 3014.2369 19.7303
86 A 3020.6118 30.2709
87 A 3029.7911 14.6141
88 A 3030.4007 115.1186
89 A 3051.6378 17.0813
90 A 3056.2402 15.4209
91 A 3060.5036 4.8404
92 A 3062.1303 52.4106
93 A 3073.8643 30.4282
94 A 3082.4212 17.4050
95 A 3116.6885 36.0189
96 A 3118.1115 42.5974
97 A 3128.3765 26.5101
98 A 3146.2276 15.2021
99 A 3169.9318 11.4754
100 A 3181.3174 0.3435
101 A 3190.6428 27.8609
102 A 3193.7119 1.5419
103 A 3195.1243 11.2389
104 A 3203.0894 38.1475
105 A 3211.2859 12.6571
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey