WebMO Job Summary

385174: C12H22O4 (3R,6S)-3,6-octanediacetate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C12H22O4
Symmetry CI
Basis 6-31G(d)
RB3LYP Energy -771.449462483 Hartree
ZPE 0.332561 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -771.097297 Hartree
Enthalpy -771.096353 Hartree
Free Energy -771.168256 Hartree
Cv 69.350 cal/mol-K
Entropy 151.332 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (396359)
CPU time 3577.6 sec

Geometry Sequence Energies

Step Energy  
0 -771.438326832  
1 -771.448415426  
2 -771.448935348  
3 -771.448918149  
4 -771.449266085  
5 -771.449419899  
6 -771.449450184  
7 -771.449455705  
8 -771.449458631  
9 -771.449460345  
10 -771.449461927  
11 -771.449462238  
12 -771.449462370  
13 -771.449462483  
14 -771.449462483  
15 -771.449462483  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.74772 0.02494125453
b 0.23918 0.00797818603
c 0.19821 0.00661157393

Partial Charges

Atom Symbol Charge
1 C -0.462475  
2 C -0.255507  
3 C 0.112589  
4 C -0.278546  
5 C -0.278546  
6 C 0.112589  
7 C -0.255507  
8 C -0.462475  
9 H 0.154620  
10 H 0.166683  
11 H 0.140648  
12 H 0.142686  
13 H 0.151400  
14 O -0.455471  
15 C 0.597753  
16 C -0.565498  
17 H 0.194585  
18 H 0.178446  
19 H 0.181582  
20 O -0.443112  
21 H 0.136417  
22 H 0.159886  
23 H 0.143311  
24 H 0.159886  
25 H 0.143311  
26 O -0.455471  
27 C 0.597753  
28 C -0.565498  
29 H 0.194585  
30 H 0.181582  
31 H 0.178446  
32 O -0.443112  
33 H 0.136417  
34 H 0.142686  
35 H 0.151400  
36 H 0.154620  
37 H 0.140648  
38 H 0.166683  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 12.6692 4.0436
2 AU 30.3216 0.1168
3 AG 35.6221 0.0000
4 AU 38.9628 9.8142
5 AG 51.5842 0.0000
6 AU 57.8754 5.1611
7 AG 89.5218 0.0000
8 AU 90.1076 0.6338
9 AU 119.1834 0.1518
10 AG 140.7982 0.0000
11 AG 156.2523 0.0000
12 AG 207.9913 0.0000
13 AU 208.5936 0.2565
14 AG 222.8435 0.0000
15 AU 231.8492 1.9324
16 AG 232.0229 0.0000
17 AU 247.4180 3.0264
18 AG 263.7253 0.0000
19 AU 276.0519 2.0555
20 AG 309.8407 0.0000
21 AU 369.0392 0.4141
22 AG 410.1140 0.0000
23 AU 458.9092 1.9717
24 AU 480.5643 9.9508
25 AG 491.6771 0.0000
26 AU 529.1861 8.7559
27 AG 565.3334 0.0000
28 AU 569.1584 29.8837
29 AG 569.4282 0.0000
30 AU 570.1618 12.7351
31 AG 583.4691 0.0000
32 AU 746.5947 17.7104
33 AG 755.0025 0.0000
34 AU 770.9259 0.8105
35 AG 817.9943 0.0000
36 AU 858.9036 8.4744
37 AU 909.8132 7.1986
38 AG 923.8874 0.0000
39 AG 978.4301 0.0000
40 AG 1010.2092 0.0000
41 AU 1010.5686 33.4570
42 AG 1015.2550 0.0000
43 AU 1017.7875 50.4107
44 AG 1035.4583 0.0000
45 AU 1043.3782 68.9859
46 AU 1061.3745 86.5961
47 AG 1067.5965 0.0000
48 AU 1068.5711 20.7933
49 AG 1080.9424 0.0000
50 AU 1112.8799 47.9029
51 AG 1126.8815 0.0000
52 AU 1146.3334 41.0753
53 AG 1146.9536 0.0000
54 AG 1192.0175 0.0000
55 AU 1232.9072 110.4219
56 AU 1270.3518 485.8262
57 AG 1275.0934 0.0000
58 AU 1279.4899 215.3093
59 AG 1304.9542 0.0000
60 AU 1321.3204 18.6464
61 AG 1323.6541 0.0000
62 AG 1345.5304 0.0000
63 AU 1368.0991 7.6311
64 AG 1404.7920 0.0000
65 AU 1411.1539 9.7507
66 AG 1413.6906 0.0000
67 AU 1415.5956 6.3703
68 AU 1421.2161 117.3842
69 AG 1422.0376 0.0000
70 AG 1426.5478 0.0000
71 AU 1439.5228 3.8670
72 AG 1440.7164 0.0000
73 AG 1499.8333 0.0000
74 AU 1504.2494 6.2476
75 AG 1504.7871 0.0000
76 AU 1506.1060 8.0542
77 AG 1512.8919 0.0000
78 AU 1517.1826 6.3630
79 AG 1518.1753 0.0000
80 AU 1520.6037 12.7118
81 AG 1529.3810 0.0000
82 AU 1529.4357 14.3628
83 AU 1540.9554 17.1731
84 AG 1540.9726 0.0000
85 AU 1842.6838 650.7334
86 AG 1844.0255 0.0000
87 AG 3034.8434 0.0000
88 AU 3041.0183 5.8007
89 AG 3046.4619 0.0000
90 AU 3047.1952 19.3123
91 AG 3048.0683 0.0000
92 AU 3048.3344 89.1746
93 AG 3065.5512 0.0000
94 AU 3065.6786 11.2680
95 AG 3075.5567 0.0000
96 AU 3076.0091 11.2963
97 AG 3080.5213 0.0000
98 AU 3086.4146 25.3772
99 AG 3094.0118 0.0000
100 AU 3106.4296 34.3971
101 AG 3114.8782 0.0000
102 AU 3115.3503 108.8727
103 AG 3130.1516 0.0000
104 AU 3130.1905 26.5575
105 AG 3131.1175 0.0000
106 AU 3131.1881 47.8945
107 AU 3181.2079 14.4169
108 AG 3181.2337 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK