WebMO Job Summary

535753: 4-(4-methoxyphenyl)morpholine rerun check, Opt+VibFreq faster - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C11H15NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -633.361440947 Hartree
ZPE 0.249310 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -633.099751 Hartree
Enthalpy -633.098807 Hartree
Free Energy -633.151383 Hartree
Cv 48.664 cal/mol-K
Entropy 110.654 cal/mol-K
Dipole Moment 1.4027 Debye
Server batch (548806)
CPU time 4294.9 sec

Geometry Sequence Energies

Step Energy  
0 -633.361440947  
1 -633.361440947  
2 -633.361440947  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.98941 0.06635957466
b 0.32329 0.01078379363
c 0.30230 0.01008364260

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 40.1538 0.3879
2 A 59.9570 1.8125
3 A 76.8346 2.5012
4 A 121.6285 1.7039
5 A 159.8520 0.1573
6 A 216.8568 1.5768
7 A 247.5650 1.0000
8 A 281.8139 9.6826
9 A 306.3311 2.2308
10 A 337.6693 3.9328
11 A 367.0976 3.4419
12 A 425.6705 2.2034
13 A 432.9141 0.5485
14 A 456.7327 2.8993
15 A 466.2784 4.8035
16 A 498.2479 3.3635
17 A 531.4049 0.9911
18 A 553.4255 10.5452
19 A 603.0931 13.0986
20 A 653.3729 1.8474
21 A 677.0531 16.1906
22 A 719.5353 1.0962
23 A 809.2799 5.1729
24 A 820.5799 9.9774
25 A 835.1658 51.7189
26 A 855.7927 4.2602
27 A 860.2525 0.9182
28 A 904.9366 6.4156
29 A 927.7355 0.8055
30 A 937.6644 0.5779
31 A 944.5238 62.2250
32 A 1020.7603 0.3954
33 A 1025.1285 0.3013
34 A 1060.0063 48.2146
35 A 1086.2887 62.4879
36 A 1100.1847 15.5448
37 A 1142.3936 88.7320
38 A 1148.4804 2.5357
39 A 1155.1886 0.8096
40 A 1186.0753 0.7578
41 A 1194.7100 14.1803
42 A 1217.3353 10.4687
43 A 1218.7717 9.0101
44 A 1249.1691 117.0754
45 A 1254.5090 59.0144
46 A 1294.3737 72.4529
47 A 1299.5154 200.9299
48 A 1334.4270 16.7159
49 A 1348.7651 38.8983
50 A 1351.0362 7.1179
51 A 1376.2998 1.2931
52 A 1404.1049 18.9254
53 A 1414.6682 12.0303
54 A 1426.2166 27.5119
55 A 1439.5466 18.3910
56 A 1471.0814 2.8173
57 A 1500.1314 31.0310
58 A 1502.8823 6.5261
59 A 1513.1428 0.3375
60 A 1516.3636 7.5912
61 A 1519.7713 4.8819
62 A 1525.6088 1.8687
63 A 1536.1982 63.1598
64 A 1566.8044 304.1643
65 A 1625.2586 1.1465
66 A 1679.8833 0.8933
67 A 2988.7801 29.8333
68 A 2997.3151 45.1504
69 A 3016.4353 68.5762
70 A 3030.9751 38.0430
71 A 3040.3635 76.5735
72 A 3071.6536 50.1509
73 A 3100.3701 52.9273
74 A 3102.1104 66.7809
75 A 3121.5636 19.1894
76 A 3139.6510 18.1706
77 A 3151.2810 31.3025
78 A 3195.3683 19.4547
79 A 3202.7444 9.8701
80 A 3219.7280 25.6217
81 A 3221.4190 2.2678
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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