WebMO Job Summary

124682: 8. 2,6-dimethylphenoxide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C8H9O(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RM062X Energy -385.485852463 Hartree
ZPE 0.146929 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.330544 Hartree
Enthalpy -385.329599 Hartree
Free Energy -385.370875 Hartree
Cv 32.015 cal/mol-K
Entropy 86.871 cal/mol-K
Dipole Moment 2.9496 Debye
Server batch (127121)
CPU time 5281.9 sec

Geometry Sequence Energies

Step Energy  
0 -385.482180213  
1 -385.485677759  
2 -385.485850130  
3 -385.485852463  
4 -385.485852463  
5 -385.485852463  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.34246 0.07813605504
b 1.79191 0.05977168378
c 1.02791 0.03428738691

Partial Charges

Atom Symbol Charge
1 C -0.638421  
2 C 1.057557  
3 C -0.483106  
4 C 1.057557  
5 C -0.709179  
6 C -0.273367  
7 C -0.709179  
8 H 0.076840  
9 H 0.069407  
10 H 0.076840  
11 C -0.638421  
12 H 0.148756  
13 H 0.148756  
14 H 0.108143  
15 O -0.697837  
16 H 0.148756  
17 H 0.108143  
18 H 0.148756  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 123.2870 7.1952
2 A2 170.7204 0.0000
3 B1 174.0935 0.5469
4 A2 243.6588 0.0000
5 B1 263.6349 1.2162
6 A1 273.5478 3.3818
7 B2 314.4960 7.5271
8 A2 477.7094 0.0000
9 A1 494.3344 10.5837
10 B2 500.3891 2.3179
11 B2 574.5208 0.0302
12 B1 579.8440 1.8424
13 A1 692.1725 0.3518
14 B1 714.3715 66.4649
15 B1 792.0406 3.4877
16 A1 865.3213 7.8362
17 A2 890.6050 0.0000
18 B1 913.8398 6.5043
19 B2 935.0893 14.5244
20 A1 999.9660 3.6754
21 B2 1039.0699 5.2098
22 B1 1052.1365 0.1791
23 A2 1053.2447 0.0000
24 A1 1108.2633 43.9212
25 B2 1166.3178 6.9466
26 B2 1253.5565 6.3467
27 A1 1258.0096 29.8628
28 B2 1338.3433 30.1781
29 A1 1385.1979 7.2370
30 A1 1392.2849 23.4194
31 B2 1397.6968 4.2149
32 B1 1465.6414 9.0336
33 A2 1466.7023 0.0000
34 B2 1485.3034 4.9748
35 A1 1490.9706 21.6124
36 B2 1538.8714 0.4024
37 A1 1555.5834 476.4792
38 B2 1592.2068 21.6657
39 A1 1657.5168 131.7005
40 B2 3023.0810 159.4206
41 A1 3024.4722 19.5678
42 B1 3073.4085 57.7974
43 A2 3073.6005 0.0000
44 B2 3098.0634 10.4211
45 A1 3098.3670 32.5747
46 A1 3114.9469 20.5528
47 B2 3116.3157 88.1713
48 A1 3181.7012 39.2161
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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