WebMO Job Summary

294: C7H6OW, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/GENECP OPT FREQ Geom=Connectivity
Stoichiometry C7H6OW
Symmetry C1
RB3LYP Energy -413.283156581 Hartree
ZPE 0.098442 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -413.174250 Hartree
Enthalpy -413.173306 Hartree
Free Energy -413.221266 Hartree
Cv 38.083 cal/mol-K
Entropy 100.940 cal/mol-K
Dipole Moment 0.5691 Debye
Server localhost (2266)
CPU time 2287 sec

Geometry Sequence Energies

Step Energy  
0 -409.707343989  
1 -411.729712854  
2 -412.821502079  
3 -412.918499736  
4 -413.017691361  
5 -413.085138709  
6 -413.148833007  
7 -413.191938651  
8 -413.202788021  
9 -413.215551330  
10 -413.222608663  
11 -413.233487988  
12 -413.246077374  
13 -413.256134586  
14 -413.269645806  
15 -413.274671446  
16 -413.279027646  
17 -413.280664159  
18 -413.281162399  
19 -413.282091280  
20 -413.282626252  
21 -413.282827096  
22 -413.282979385  
23 -413.283056678  
24 -413.283117714  
25 -413.283139734  
26 -413.283152812  
27 -413.283154057  
28 -413.283154954  
29 -413.283160376  
30 -413.283158680  
31 -413.283156405  
32 -413.283156084  
33 -413.283159294  
34 -413.283156371  
35 -413.283156581  
36 -413.283156581  
37 -413.283156581  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65376 0.05516349581
b 1.18310 0.03946396810
c 1.18224 0.03943528159

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 85.1922 0.4022
2 A 85.4629 0.3984
3 A 155.9015 0.7284
4 A 156.6389 0.7736
5 A 177.7418 1.7583
6 A 178.0434 1.7667
7 A 185.2061 5.4791
8 A 264.0745 0.0000
9 A 391.8021 25.3403
10 A 446.8407 32.5414
11 A 447.0841 32.5166
12 A 539.1570 16.9764
13 A 539.5120 17.1539
14 A 572.0734 1.6112
15 A 606.8375 3.3672
16 A 606.9655 3.3983
17 A 670.6691 0.0029
18 A 692.4317 0.0002
19 A 730.4996 51.9579
20 A 730.5602 51.9709
21 A 870.7152 14.3318
22 A 870.7953 14.4097
23 A 912.5690 2.2392
24 A 918.8379 0.0001
25 A 927.2467 0.1028
26 A 927.3868 0.1057
27 A 1039.5846 0.3063
28 A 1039.9031 0.2767
29 A 1048.9234 80.2424
30 A 1599.5239 29.7068
31 A 1600.6768 29.7663
32 A 1635.7988 7.0101
33 A 2140.5040 691.7497
34 A 3217.0918 8.5497
35 A 3217.8390 0.2648
36 A 3218.1119 0.3655
37 A 3253.9087 4.3374
38 A 3254.1906 11.2817
39 A 3254.5417 10.3588
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK