WebMO Job Summary

127002: C7H15O2N cis 1,2,5-trimethylpyrrolidine-2,5-diol, 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
Method B3LYP
Stoichiometry C7H15NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -481.13460132 Hartree
ZPE 0.220766 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -480.902740 Hartree
Enthalpy -480.901796 Hartree
Free Energy -480.949272 Hartree
Cv 43.686 cal/mol-K
Entropy 99.922 cal/mol-K
Dipole Moment 2.4245 Debye
Server class (127799)
CPU time 16815.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -481.126413771  
1 -481.132606682  
2 -481.133379556  
3 -481.133630401  
4 -481.133906347  
5 -481.134050681  
6 -481.134249598  
7 -481.134526040  
8 -481.134557856  
9 -481.134560777  
10 -481.134591279  
11 -481.134593972  
12 -481.134598396  
13 -481.134600663  
14 -481.134601290  
15 -481.134601320  
16 -481.134601320  
17 -481.134601320  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.94730 0.06495493626
b 1.21220 0.04043463962
c 1.06242 0.03543851660

Partial Charges

Atom Symbol Charge
1 C -0.297671  
2 C 0.219809  
3 N -0.067630  
4 C 0.168122  
5 C -0.308613  
6 C -0.335046  
7 H 0.124909  
8 H 0.097919  
9 H 0.102824  
10 H 0.121872  
11 C -0.340771  
12 H 0.114526  
13 H 0.139125  
14 H 0.142989  
15 O -0.489819  
16 H 0.260406  
17 C -0.252874  
18 H 0.123898  
19 H 0.125169  
20 H 0.140215  
21 O -0.464608  
22 H 0.280337  
23 H 0.129542  
24 H 0.130672  
25 H 0.134699  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 54.0092 1.1582
2 A 118.7838 1.5211
3 A 159.4523 0.2437
4 A 201.4468 4.9217
5 A 238.5054 1.0650
6 A 258.1207 0.7519
7 A 293.4444 1.1908
8 A 297.1324 3.2393
9 A 322.5117 47.9310
10 A 338.2662 45.2362
11 A 353.3977 8.6089
12 A 397.0846 16.3882
13 A 421.3731 19.1035
14 A 424.8584 7.2988
15 A 525.5200 3.6158
16 A 560.8982 50.3324
17 A 577.4869 21.2625
18 A 641.5819 27.9119
19 A 650.5601 12.7683
20 A 690.7148 1.6996
21 A 767.1605 38.2620
22 A 818.0368 6.9365
23 A 858.1941 38.4222
24 A 878.0698 38.4078
25 A 922.3733 63.0189
26 A 948.6363 1.6250
27 A 1001.6045 7.7053
28 A 1008.1670 8.1626
29 A 1075.2833 58.7029
30 A 1089.5308 42.1951
31 A 1113.3978 5.1345
32 A 1128.0935 11.5471
33 A 1144.6024 17.6133
34 A 1148.5227 18.8909
35 A 1186.5052 19.4105
36 A 1228.4666 63.0452
37 A 1235.8007 64.8237
38 A 1256.6256 25.8264
39 A 1279.7578 13.7075
40 A 1307.3040 24.5607
41 A 1330.2031 43.0875
42 A 1381.8840 18.2395
43 A 1396.3832 30.5217
44 A 1411.7543 29.8895
45 A 1438.0812 53.2544
46 A 1455.6964 9.3810
47 A 1484.3823 1.9538
48 A 1485.1504 2.2802
49 A 1489.5198 7.3497
50 A 1498.5017 1.2728
51 A 1499.6717 7.5072
52 A 1506.7857 0.8198
53 A 1509.8399 8.4026
54 A 1517.3440 11.3910
55 A 2981.8440 60.6368
56 A 3032.5820 15.1701
57 A 3044.0250 10.5803
58 A 3059.2399 28.4326
59 A 3070.8150 23.4252
60 A 3078.8922 27.4768
61 A 3093.3458 25.8839
62 A 3099.4893 1.8818
63 A 3107.6267 27.2709
64 A 3113.4461 3.9982
65 A 3113.9612 5.8774
66 A 3118.2108 25.5259
67 A 3120.4561 32.1320
68 A 3733.6932 81.9511
69 A 3810.7693 17.6831
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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