WebMO Job Summary

124620: 8. 2,6-dimethylphenol, 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 C8H10O
Symmetry CS
Basis 6-311+G(2d,p)
RM062X Energy -386.050751143 Hartree
ZPE 0.161113 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -385.880932 Hartree
Enthalpy -385.879988 Hartree
Free Energy -385.922407 Hartree
Cv 33.503 cal/mol-K
Entropy 89.278 cal/mol-K
Dipole Moment 1.4694 Debye
Server batch (127059)
CPU time 7939.5 sec

Geometry Sequence Energies

Step Energy  
0 -386.050360001  
1 -386.050740208  
2 -386.050750349  
3 -386.050751143  
4 -386.050751143  
5 -386.050751143  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.29562 0.07657364082
b 1.78153 0.05942544425
c 1.01568 0.03387943802

Partial Charges

Atom Symbol Charge
1 C -0.692210  
2 C 1.103459  
3 C -0.671958  
4 C 1.253731  
5 C -0.783839  
6 C -0.100059  
7 C -0.771132  
8 H 0.120232  
9 H 0.117929  
10 H 0.123205  
11 C -0.584223  
12 H 0.175344  
13 H 0.175344  
14 H 0.149324  
15 O -0.415498  
16 H 0.283061  
17 H 0.176387  
18 H 0.164515  
19 H 0.176387  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 133.2634 0.4444
2 A" 165.9116 1.4955
3 A" 184.0138 0.1583
4 A" 229.2697 10.5981
5 A" 282.7028 0.0263
6 A' 287.4601 1.3512
7 A" 295.6325 86.3457
8 A' 332.1948 2.6943
9 A' 490.1335 3.3202
10 A' 504.1194 1.1113
11 A" 504.6527 0.0312
12 A' 562.4845 3.9861
13 A" 567.8778 0.0103
14 A' 692.2293 1.6678
15 A" 754.1038 8.7034
16 A" 783.9803 45.4930
17 A' 847.6068 10.8806
18 A" 919.0344 0.0019
19 A' 931.0694 10.6473
20 A" 985.2027 0.4120
21 A' 1011.9468 3.4413
22 A' 1046.4733 16.5418
23 A" 1057.0944 1.2937
24 A" 1066.0680 0.7673
25 A' 1125.9556 22.3924
26 A' 1189.0280 2.4520
27 A' 1238.9386 115.0789
28 A' 1263.1416 28.0148
29 A' 1305.6400 27.1984
30 A' 1324.7466 14.5754
31 A' 1363.2776 30.0600
32 A' 1411.1612 2.7805
33 A' 1419.7541 1.1712
34 A' 1479.2567 19.5744
35 A" 1489.9145 9.3107
36 A' 1496.1451 5.0828
37 A" 1496.1771 7.0389
38 A' 1532.1327 79.7885
39 A' 1542.2100 10.8548
40 A' 1674.7313 16.2173
41 A' 1695.3715 0.3141
42 A' 3024.6831 21.2102
43 A' 3060.3159 18.6374
44 A" 3075.8196 10.1734
45 A" 3118.9219 7.2784
46 A' 3137.3642 6.2869
47 A' 3148.8689 9.7201
48 A' 3173.3522 2.6149
49 A' 3180.4972 9.0555
50 A' 3203.7497 7.8916
51 A' 3914.5555 77.4500
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT