WebMO Job Summary

124303: C16H28O4N2 oseltamivir, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -1036.93542423  
1 -1036.96419230  
2 -1036.97124342  
3 -1036.97197762  
4 -1036.97284978  
5 -1036.97314437  
6 -1036.97332055  
7 -1036.97340290  
8 -1036.97350187  
9 -1036.97355881  
10 -1036.97361488  
11 -1036.97370329  
12 -1036.97373577  
13 -1036.97375190  
14 -1036.97375955  
15 -1036.97376309  
16 -1036.97376552  
17 -1036.97376899  
18 -1036.97377241  
19 -1036.97377431  
20 -1036.97377534  
21 -1036.97377606  
22 -1036.97377657  
23 -1036.97377677  
24 -1036.97377680  
25 -1036.97377680  
26 -1036.97377680  
Animation speed  
Loop  
Stoichiometry C16H28N2O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1036.9737768 Hartree
ZPE 0.437364 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1036.511038 Hartree
Enthalpy -1036.510094 Hartree
Free Energy -1036.593922 Hartree
Cv 92.241 cal/mol-K
Entropy 176.431 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 0.33150 0.01105764976
b 0.17439 0.00581702426
c 0.13020 0.00434300452
Dipole Moment
2.5064 Debye
Partial Charges
Atom Symbol Charge
1 C 0.003274
2 C 0.023960
3 C -0.340151
4 C 0.071782
5 C -0.180059
6 C 0.105163
7 O -0.510069
8 C 0.150530
9 C -0.273711
10 C -0.466224
11 H 0.143332
12 H 0.141393
13 H 0.168295
14 H 0.158507
15 H 0.131522
16 C -0.266656
17 C -0.455419
18 H 0.144156
19 H 0.151389
20 H 0.147115
21 H 0.140947
22 H 0.141607
23 H 0.120613
24 H 0.139281
25 H 0.175982
26 C 0.597863
27 O -0.495100
28 O -0.478075
29 C -0.031373
30 C -0.461405
31 H 0.160036
32 H 0.162062
33 H 0.154407
34 H 0.161402
35 H 0.161847
36 H 0.155605
37 H 0.155183
38 H 0.124863
39 N -0.731767
40 H 0.318142
41 H 0.295752
42 H 0.176127
43 N -0.581576
44 H 0.320580
45 C 0.623091
46 O -0.533715
47 C -0.542192
48 H 0.184938
49 H 0.188288
50 H 0.148460
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.9655 0.5916
2 A 28.3575 0.0478
3 A 33.2175 3.6532
4 A 42.9337 7.4491
5 A 44.2821 0.6013
6 A 59.7759 8.6795
7 A 66.3250 4.6049
8 A 71.8666 1.1743
9 A 81.3035 0.1762
10 A 94.4878 1.1574
11 A 100.6013 1.7357
12 A 107.7692 1.5920
13 A 121.5156 0.5212
14 A 153.4743 1.8749
15 A 165.4194 4.6367
16 A 187.0957 0.8441
17 A 202.1200 0.5476
18 A 212.7720 2.3911
19 A 222.7138 2.6498
20 A 240.0324 3.4439
21 A 260.9842 1.2484
22 A 263.6461 0.3603
23 A 274.9631 0.1143
24 A 286.9168 37.8418
25 A 311.9935 8.0689
26 A 321.3658 23.3712
27 A 356.8208 17.3347
28 A 370.9961 4.7461
29 A 388.0680 0.7143
30 A 408.8452 8.9045
31 A 420.3630 5.0675
32 A 425.8030 17.2896
33 A 440.5867 18.3209
34 A 457.2454 40.3162
35 A 466.1225 2.2695
36 A 498.0904 20.3386
37 A 528.7718 0.9459
38 A 554.8027 16.5532
39 A 567.8783 7.8916
40 A 603.2329 2.4026
41 A 634.0075 2.4302
42 A 676.5714 6.6380
43 A 740.9616 14.5228
44 A 779.0261 3.0784
45 A 783.8497 0.6935
46 A 795.5627 20.8207
47 A 818.9695 0.3511
48 A 870.5238 155.2305
49 A 874.4967 1.4055
50 A 881.1846 0.4512
51 A 892.1260 11.8822
52 A 907.0081 3.4437
53 A 929.5628 26.3649
54 A 934.5409 9.2162
55 A 951.3077 13.2878
56 A 957.2688 7.3827
57 A 1010.3617 2.8206
58 A 1026.3517 35.0357
59 A 1033.9355 2.3236
60 A 1038.4644 1.6603
61 A 1043.2418 14.7629
62 A 1052.0605 39.2544
63 A 1060.3190 1.9237
64 A 1067.1206 4.8597
65 A 1075.6303 14.4817
66 A 1084.7907 120.1804
67 A 1106.2217 114.7653
68 A 1132.2331 13.7628
69 A 1142.5159 32.7138
70 A 1148.2449 34.1636
71 A 1152.6258 21.1681
72 A 1160.4648 3.4902
73 A 1174.6173 54.7629
74 A 1192.6290 4.3593
75 A 1205.4628 2.0578
76 A 1206.5772 23.2881
77 A 1221.5469 7.8909
78 A 1265.4939 423.6901
79 A 1280.8942 342.4605
80 A 1284.8278 0.3634
81 A 1306.7130 0.8437
82 A 1312.7759 25.3068
83 A 1317.6453 8.0486
84 A 1322.2109 60.1262
85 A 1348.9992 1.9310
86 A 1360.4062 7.6382
87 A 1366.8844 12.5552
88 A 1370.4137 3.9563
89 A 1382.9347 11.7509
90 A 1395.2614 11.4774
91 A 1399.6858 14.0856
92 A 1402.1760 5.3005
93 A 1415.0556 2.5418
94 A 1423.1247 39.8664
95 A 1425.9937 14.4410
96 A 1440.6589 0.4027
97 A 1444.0728 2.0936
98 A 1446.7022 6.7544
99 A 1451.0903 7.7650
100 A 1499.7129 21.3079
101 A 1508.0114 2.9080
102 A 1514.7093 1.6236
103 A 1515.8386 7.7667
104 A 1517.0790 5.8725
105 A 1521.7524 1.4848
106 A 1526.7923 3.2760
107 A 1531.5632 3.3059
108 A 1534.8474 3.1671
109 A 1536.7010 5.6901
110 A 1541.3484 8.4760
111 A 1545.8961 3.0100
112 A 1556.2357 268.0806
113 A 1688.1350 65.3920
114 A 1712.7230 47.6958
115 A 1766.8807 151.1698
116 A 1795.4876 153.6415
117 A 2989.7128 5.6615
118 A 2997.3063 51.3600
119 A 3020.0791 8.0129
120 A 3024.5216 24.9202
121 A 3039.8731 24.6642
122 A 3046.1674 21.1614
123 A 3047.7964 26.5340
124 A 3052.3452 36.3036
125 A 3061.4227 17.8291
126 A 3062.2817 7.4850
127 A 3074.5763 17.4372
128 A 3082.6391 22.2226
129 A 3083.1197 15.0333
130 A 3098.1398 13.4356
131 A 3104.9353 2.1009
132 A 3111.7629 45.1434
133 A 3112.1550 4.9272
134 A 3116.7430 62.1592
135 A 3120.2188 28.4995
136 A 3128.6280 24.1304
137 A 3128.7713 28.3833
138 A 3132.4605 27.4317
139 A 3141.0980 38.4932
140 A 3159.0388 8.6097
141 A 3206.9557 1.2470
142 A 3463.6121 3.6206
143 A 3554.9464 1.6778
144 A 3611.8425 15.4761
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher
Server chem344 (479945)
CPU time 24963.7 sec