WebMO Job Summary

393769: C8H16O4 [12]-crown-4, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H16O4
Symmetry CI
Basis 6-31G(d)
RB3LYP Energy -615.313599596 Hartree
ZPE 0.247439 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -615.053999 Hartree
Enthalpy -615.053055 Hartree
Free Energy -615.105048 Hartree
Cv 45.176 cal/mol-K
Entropy 109.429 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (404958)
CPU time 1213.3 sec

Geometry Sequence Energies

Step Energy  
0 -615.313595586  
1 -615.313596561  
2 -615.313597449  
3 -615.313598295  
4 -615.313599263  
5 -615.313599596  
6 -615.313599596  
7 -615.313599596  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.08299 0.03612465795
b 0.85173 0.02841065468
c 0.51960 0.01733199039

Partial Charges

Atom Symbol Charge
1 C -0.037424  
2 O -0.476831  
3 C -0.030314  
4 C -0.048091  
5 O -0.468494  
6 C -0.020994  
7 C -0.037424  
8 O -0.476831  
9 C -0.030314  
10 C -0.048091  
11 O -0.468494  
12 C -0.020994  
13 H 0.134446  
14 H 0.118203  
15 H 0.122119  
16 H 0.157740  
17 H 0.164726  
18 H 0.111638  
19 H 0.136386  
20 H 0.136891  
21 H 0.118203  
22 H 0.134446  
23 H 0.157740  
24 H 0.122119  
25 H 0.111638  
26 H 0.164726  
27 H 0.136891  
28 H 0.136386  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AG 41.9108 0.0000
2 AU 55.2961 7.4338
3 AU 96.4534 6.9558
4 AG 117.4474 0.0000
5 AU 155.1354 12.2472
6 AG 174.1690 0.0000
7 AU 223.0241 4.2616
8 AG 250.6365 0.0000
9 AG 253.7900 0.0000
10 AU 296.9236 3.9647
11 AG 347.6675 0.0000
12 AU 348.6679 6.3249
13 AU 393.5318 7.3033
14 AG 413.6367 0.0000
15 AG 500.7961 0.0000
16 AU 521.1132 12.4420
17 AU 549.3433 15.4062
18 AG 571.3157 0.0000
19 AU 805.9853 2.6860
20 AG 820.7712 0.0000
21 AG 845.9034 0.0000
22 AU 865.2559 37.3222
23 AG 914.9006 0.0000
24 AU 924.4082 43.2425
25 AU 954.3884 44.1100
26 AG 955.0172 0.0000
27 AU 1037.8075 37.7916
28 AG 1057.7612 0.0000
29 AG 1063.6530 0.0000
30 AU 1069.3743 29.5299
31 AU 1104.1003 100.7035
32 AG 1123.7674 0.0000
33 AG 1140.3031 0.0000
34 AG 1154.9466 0.0000
35 AU 1162.6336 244.3232
36 AU 1169.0008 185.0812
37 AG 1186.4811 0.0000
38 AU 1196.9840 80.7647
39 AG 1277.7444 0.0000
40 AU 1279.2396 25.1261
41 AU 1288.5245 15.9427
42 AG 1295.8665 0.0000
43 AU 1318.5501 3.3190
44 AG 1335.2460 0.0000
45 AG 1335.6783 0.0000
46 AU 1350.7179 68.6897
47 AG 1392.5100 0.0000
48 AU 1407.3852 76.6854
49 AU 1416.1715 56.8350
50 AG 1430.1051 0.0000
51 AG 1443.6784 0.0000
52 AU 1449.0265 7.4195
53 AG 1455.9721 0.0000
54 AU 1456.8430 2.5364
55 AG 1512.9810 0.0000
56 AU 1514.1173 4.0000
57 AU 1515.4384 6.0827
58 AG 1517.5787 0.0000
59 AU 1530.8205 2.2041
60 AG 1532.2506 0.0000
61 AG 1536.3089 0.0000
62 AU 1537.7597 17.0515
63 AU 2973.2824 113.6160
64 AG 2973.7157 0.0000
65 AU 2979.7682 123.0108
66 AG 2980.1447 0.0000
67 AG 3019.0902 0.0000
68 AU 3019.6627 168.6957
69 AU 3026.3832 113.1949
70 AG 3028.5049 0.0000
71 AG 3049.8907 0.0000
72 AU 3049.9803 102.9077
73 AU 3074.4430 31.1591
74 AG 3075.5471 0.0000
75 AG 3077.3864 0.0000
76 AU 3078.1889 79.8337
77 AG 3105.9467 0.0000
78 AU 3106.2996 72.8064
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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