WebMO Job Summary

261993: C12H12O2 1,5-dimethoxynaphthalene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C12H12O2
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -615.118627188 Hartree
ZPE 0.211774 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -614.894797 Hartree
Enthalpy -614.893853 Hartree
Free Energy -614.944178 Hartree
Cv 47.275 cal/mol-K
Entropy 105.918 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (262938)
CPU time 8808 sec

Geometry Sequence Energies

Step Energy (au)  
0 -615.074617704  
1 -615.109231562  
2 -615.118234759  
3 -615.118601183  
4 -615.118623944  
5 -615.118627188  
6 -615.118627188  
7 -615.118627188  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.47250 0.04911731302
b 0.47492 0.01584162601
c 0.36075 0.01203332473

Partial Charges

Atom Symbol Charge
1 C -0.143601  
2 O -0.492959  
3 C 0.695789  
4 C -0.270521  
5 C -0.284712  
6 C -0.265478  
7 C 0.085575  
8 C 0.085575  
9 C -0.265478  
10 C -0.284712  
11 C -0.270521  
12 C 0.695789  
13 O -0.492959  
14 C -0.143601  
15 H 0.138274  
16 H 0.135091  
17 H 0.135091  
18 H 0.086620  
19 H 0.079301  
20 H 0.101532  
21 H 0.101532  
22 H 0.079301  
23 H 0.086620  
24 H 0.138274  
25 H 0.135091  
26 H 0.135091  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 58.0684 3.6087
2 BG 93.6694 0.0000
3 AU 116.7735 7.5117
4 BU 173.2893 4.2282
5 AU 178.5174 0.0001
6 BG 201.1556 0.0000
7 AU 241.5284 1.1221
8 AG 255.2512 0.0000
9 BG 271.1255 0.0000
10 AU 306.7541 0.5524
11 AG 333.9187 0.0000
12 BU 356.8409 1.2617
13 AG 477.9949 0.0000
14 BG 478.9327 0.0000
15 BU 524.8440 6.6089
16 BG 529.3837 0.0000
17 AG 547.2872 0.0000
18 AU 604.6258 2.7307
19 BU 611.5551 20.0013
20 AU 690.2413 1.3630
21 AG 691.8423 0.0000
22 BG 737.4529 0.0000
23 AU 781.7710 118.8594
24 BU 792.0160 14.7373
25 BG 837.8932 0.0000
26 AG 868.9876 0.0000
27 AU 874.7711 0.7190
28 BG 877.1441 0.0000
29 BU 882.0610 16.6625
30 BG 970.2230 0.0000
31 AU 972.7513 1.0624
32 AG 1040.0170 0.0000
33 BU 1081.1277 87.4648
34 AG 1104.7974 0.0000
35 BU 1110.4149 215.1259
36 BG 1171.3533 0.0000
37 AU 1171.3889 2.0690
38 AG 1184.3568 0.0000
39 BU 1198.5637 21.6858
40 AG 1202.2981 0.0000
41 BU 1208.8646 38.4299
42 AG 1221.9525 0.0000
43 BU 1236.4717 48.2376
44 AG 1274.1209 0.0000
45 BU 1290.9473 259.0278
46 BU 1368.1656 14.1842
47 AG 1395.5588 0.0000
48 BU 1437.6625 246.7479
49 AG 1452.7112 0.0000
50 AG 1473.1063 0.0000
51 BU 1483.3451 17.5942
52 BG 1492.7723 0.0000
53 AU 1492.7999 17.4331
54 AG 1499.8289 0.0000
55 BU 1504.5597 70.9907
56 AG 1506.6074 0.0000
57 BU 1544.1974 137.2550
58 AG 1616.3771 0.0000
59 BU 1630.9847 71.7837
60 AG 1658.7324 0.0000
61 BU 3005.5857 126.3284
62 AG 3005.9807 0.0000
63 BG 3062.5756 0.0000
64 AU 3062.6192 67.0429
65 BU 3128.3775 39.6647
66 AG 3128.4219 0.0000
67 BU 3168.0394 23.1438
68 AG 3168.3898 0.0000
69 AG 3204.8745 0.0000
70 BU 3204.9320 18.7625
71 BU 3212.5853 9.9369
72 AG 3212.6905 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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