WebMO Job Summary

512: C7H13N, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -329.258043714 Hartree
ZPE 0.189612 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -329.059574 Hartree
Enthalpy -329.058630 Hartree
Free Energy -329.101222 Hartree
Cv 33.426 cal/mol-K
Entropy 89.642 cal/mol-K
Dipole Moment 2.7411 Debye
Server localhost (575)
CPU time 2075.8 sec

Geometry Sequence Energies

Step Energy  
0 -328.934852738  
1 -328.969090820  
2 -329.002014168  
3 -329.051434321  
4 -329.056961457  
5 -329.056967399  
6 -329.106248986  
7 -329.150553476  
8 -329.209641256  
9 -329.227720182  
10 -329.239409990  
11 -329.247991790  
12 -329.250177569  
13 -329.251126005  
14 -329.252472197  
15 -329.254644198  
16 -329.256509823  
17 -329.257260550  
18 -329.257378731  
19 -329.257461749  
20 -329.257508133  
21 -329.257554568  
22 -329.257548952  
23 -329.257612331  
24 -329.257616226  
25 -329.257590453  
26 -329.257728887  
27 -329.257762767  
28 -329.257701361  
29 -329.257562571  
30 -329.257825214  
31 -329.257564523  
32 -329.257887287  
33 -329.257681934  
34 -329.250371649  
35 -329.256931358  
36 -329.257948305  
37 -329.258027274  
38 -329.258041342  
39 -329.258043343  
40 -329.258043714  
41 -329.258043714  
42 -329.258043714  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.52484 0.11757600653
b 1.51383 0.05049593342
c 1.40617 0.04690478237

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 90.4525 3.1720
2 A 147.0809 0.1021
3 A 188.9865 0.0366
4 A 226.1647 0.0069
5 A 247.5091 0.5364
6 A 291.4753 1.2232
7 A 317.2698 3.1039
8 A 335.2510 0.7975
9 A 360.8366 0.1787
10 A 429.9700 3.1163
11 A 519.2516 7.3135
12 A 585.2347 1.3586
13 A 623.5161 9.4357
14 A 765.9808 3.6795
15 A 826.7404 0.5597
16 A 889.8252 2.2570
17 A 913.8114 3.6839
18 A 950.6193 1.1598
19 A 969.3016 1.8347
20 A 996.4733 0.3749
21 A 1024.8327 0.0332
22 A 1043.5113 0.7225
23 A 1099.6820 1.7617
24 A 1127.5312 1.3688
25 A 1188.0751 4.8947
26 A 1201.2818 7.4456
27 A 1211.5919 4.2777
28 A 1235.6505 0.3368
29 A 1263.6320 11.4281
30 A 1284.9589 2.5206
31 A 1333.3425 6.5298
32 A 1346.8779 1.7904
33 A 1418.3614 4.2188
34 A 1440.0999 0.0438
35 A 1450.7847 7.0611
36 A 1504.8177 16.4619
37 A 1511.4372 5.1973
38 A 1516.3738 3.1455
39 A 1517.0129 8.1627
40 A 1521.8019 3.7119
41 A 1528.9918 3.3224
42 A 1535.6545 2.6165
43 A 1539.3412 4.2255
44 A 1574.0975 16.2525
45 A 3035.7294 9.6477
46 A 3036.9480 32.2593
47 A 3039.6813 53.1312
48 A 3042.7649 53.5309
49 A 3061.5044 24.4885
50 A 3082.8130 26.7159
51 A 3092.9443 29.3101
52 A 3099.1874 19.7410
53 A 3101.2719 41.1009
54 A 3109.3135 40.5315
55 A 3122.8774 9.6575
56 A 3126.4429 42.3414
57 A 3183.0631 5.2140
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR