WebMO Job Summary

385172: C14H18O5N2 (S),(S)-aspartame, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H18N2O5
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1029.99269237 Hartree
ZPE 0.318747 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1029.653042 Hartree
Enthalpy -1029.652098 Hartree
Free Energy -1029.728003 Hartree
Cv 75.958 cal/mol-K
Entropy 159.756 cal/mol-K
Dipole Moment 7.4336 Debye
Server batch (396357)
CPU time 22582.5 sec

Geometry Sequence Energies

Step Energy  
0 -1029.79571330  
1 -1029.86699348  
2 -1029.85635935  
3 -1029.88588098  
4 -1029.91495737  
5 -1029.90957344  
6 -1029.93457836  
7 -1029.93274441  
8 -1029.94096372  
9 -1029.94408652  
10 -1029.95223723  
11 -1029.95458066  
12 -1029.96336684  
13 -1029.96486444  
14 -1029.96628077  
15 -1029.97525792  
16 -1029.97322308  
17 -1029.97668764  
18 -1029.97808860  
19 -1029.97816113  
20 -1029.98091319  
21 -1029.97446968  
22 -1029.98159796  
23 -1029.98312954  
24 -1029.98511051  
25 -1029.98653105  
26 -1029.98792148  
27 -1029.98933107  
28 -1029.99030534  
29 -1029.99100553  
30 -1029.99150333  
31 -1029.99214017  
32 -1029.99209315  
33 -1029.99243893  
34 -1029.99246983  
35 -1029.99237324  
36 -1029.99263982  
37 -1029.99266159  
38 -1029.99267433  
39 -1029.99268733  
40 -1029.99269126  
41 -1029.99269195  
42 -1029.99269213  
43 -1029.99269229  
44 -1029.99269237  
45 -1029.99269237  
46 -1029.99269237  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.62775 0.02093948608
b 0.12788 0.00426561765
c 0.11255 0.00375426389

Partial Charges

Atom Symbol Charge
1 C -0.375277  
2 C -0.094391  
3 N -0.756154  
4 H 0.327247  
5 H 0.341680  
6 H 0.444864  
7 C 0.618905  
8 N -0.618931  
9 C -0.021064  
10 C -0.368552  
11 C 0.178678  
12 C -0.186557  
13 C -0.129317  
14 C -0.129548  
15 C -0.127399  
16 C -0.186089  
17 H 0.142402  
18 H 0.134051  
19 H 0.131901  
20 H 0.130973  
21 H 0.125049  
22 H 0.185452  
23 H 0.153649  
24 C 0.624225  
25 O -0.436681  
26 C -0.225297  
27 H 0.177993  
28 H 0.175769  
29 H 0.179042  
30 O -0.492980  
31 H 0.195347  
32 H 0.352908  
33 O -0.535443  
34 H 0.159331  
35 C 0.592290  
36 O -0.460959  
37 O -0.589963  
38 H 0.178978  
39 H 0.183869  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 12.0668 1.4117
2 A 27.0360 1.0957
3 A 28.7417 1.2959
4 A 38.2191 0.1140
5 A 48.0079 0.2465
6 A 57.7528 0.8620
7 A 70.3736 1.5806
8 A 78.9101 5.6603
9 A 105.0876 0.1469
10 A 116.3704 0.9526
11 A 129.0413 3.5128
12 A 137.2735 6.0532
13 A 149.0388 14.2838
14 A 206.5102 2.4049
15 A 224.3762 5.4003
16 A 242.8295 4.8491
17 A 286.6881 12.7360
18 A 303.7114 1.4870
19 A 339.5568 28.4612
20 A 354.7585 4.3723
21 A 355.7375 14.5608
22 A 360.1656 12.9902
23 A 386.1371 20.7253
24 A 417.0844 3.1646
25 A 417.8411 0.6463
26 A 470.9229 24.3277
27 A 512.8497 13.9411
28 A 534.3310 4.0829
29 A 551.7613 41.2214
30 A 593.7395 17.8796
31 A 632.6276 1.9958
32 A 636.3601 0.1634
33 A 658.5328 10.1115
34 A 685.7812 0.7833
35 A 716.4738 22.7967
36 A 747.5019 5.4877
37 A 756.0978 3.3596
38 A 770.8417 31.6087
39 A 773.9071 2.4277
40 A 842.8691 2.5313
41 A 862.5529 2.1542
42 A 866.7601 8.6626
43 A 891.8018 13.2912
44 A 903.9512 12.5355
45 A 926.1665 1.5237
46 A 946.2226 48.6682
47 A 969.3924 0.0909
48 A 976.1167 40.8328
49 A 989.8416 36.5834
50 A 994.7974 98.7137
51 A 999.2231 25.1940
52 A 1018.1415 3.5168
53 A 1021.0017 24.0928
54 A 1042.0591 34.7823
55 A 1048.2099 21.6691
56 A 1059.3009 2.0460
57 A 1113.1146 10.0231
58 A 1118.7524 53.6675
59 A 1151.0909 7.2398
60 A 1158.3617 11.0096
61 A 1183.1924 1.0096
62 A 1192.2078 5.2931
63 A 1194.0150 3.5892
64 A 1215.0131 1.9576
65 A 1216.5526 13.5719
66 A 1228.0769 58.9229
67 A 1237.1674 14.1509
68 A 1263.2642 143.0764
69 A 1284.4417 48.1975
70 A 1294.2587 93.9525
71 A 1320.8125 5.5939
72 A 1329.7502 57.3507
73 A 1356.0942 12.7967
74 A 1364.0353 29.8497
75 A 1366.0677 4.6690
76 A 1382.9222 16.4546
77 A 1407.1661 192.6360
78 A 1438.9884 5.2541
79 A 1494.8689 23.9209
80 A 1495.8031 4.6394
81 A 1503.0167 3.4744
82 A 1513.6796 6.9526
83 A 1517.1850 23.9600
84 A 1520.4015 17.2300
85 A 1522.4818 366.9758
86 A 1547.3446 28.2026
87 A 1554.8685 259.0523
88 A 1644.7560 1.5222
89 A 1666.1970 3.1238
90 A 1699.8989 34.3537
91 A 1759.3914 197.8338
92 A 1810.6763 181.0762
93 A 1866.7319 401.5742
94 A 3048.6692 1.1227
95 A 3063.5612 13.6201
96 A 3072.2109 21.4006
97 A 3083.2214 23.2883
98 A 3109.6217 5.8682
99 A 3121.4012 6.5734
100 A 3140.4940 6.9127
101 A 3161.3417 14.4250
102 A 3170.0870 745.4815
103 A 3172.4785 8.9685
104 A 3177.0128 3.2803
105 A 3188.5414 6.1981
106 A 3195.8923 10.4419
107 A 3197.8169 33.6760
108 A 3209.9132 21.7507
109 A 3449.9541 10.4532
110 A 3541.9630 10.5468
111 A 3583.6499 66.5467
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN