WebMO Job Summary

401940: C10H11O2N, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H11NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -593.093536133 Hartree
ZPE 0.192268 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -592.889041 Hartree
Enthalpy -592.888097 Hartree
Free Energy -592.941684 Hartree
Cv 45.198 cal/mol-K
Entropy 112.783 cal/mol-K
Dipole Moment 3.1508 Debye
Server batch (413112)
CPU time 37537.3 sec

Geometry Sequence Energies

Step Energy  
0 -593.066363498  
1 -593.087086918  
2 -593.088275240  
3 -593.089637429  
4 -593.091032424  
5 -593.092178198  
6 -593.092753718  
7 -593.091619064  
8 -593.092883233  
9 -593.093026413  
10 -593.093177491  
11 -593.093279381  
12 -593.093397338  
13 -593.093456945  
14 -593.093513440  
15 -593.093529427  
16 -593.093533890  
17 -593.093535663  
18 -593.093536054  
19 -593.093536133  
20 -593.093536133  
21 -593.093536133  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.95384 0.06517308718
b 0.39918 0.01331521155
c 0.33683 0.01123543942

Partial Charges

Atom Symbol Charge
1 C -0.532350  
2 C 0.514577  
3 O -0.442851  
4 C -0.512944  
5 C 0.520551  
6 O -0.484765  
7 N -0.363295  
8 C 0.788421  
9 C 0.000055  
10 C -0.376761  
11 C -0.095480  
12 C -0.170925  
13 C -0.371852  
14 H 0.085034  
15 H 0.083330  
16 H 0.081960  
17 H 0.085133  
18 H 0.146682  
19 H 0.282072  
20 H 0.150342  
21 H 0.165323  
22 H 0.143820  
23 H 0.154884  
24 H 0.149038  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 27.3528 0.9171
2 A 41.7627 0.4612
3 A 66.5001 12.0176
4 A 78.1085 2.0064
5 A 110.2348 2.8939
6 A 148.0224 0.6093
7 A 211.9045 14.5514
8 A 255.6674 0.2234
9 A 289.4806 1.9410
10 A 346.4924 1.9035
11 A 388.2453 1.1849
12 A 418.0488 0.0092
13 A 465.0801 3.6966
14 A 515.4393 10.6871
15 A 531.8197 35.5461
16 A 583.1059 8.6023
17 A 606.1718 4.9119
18 A 634.7712 0.5577
19 A 703.8698 20.1086
20 A 717.2101 3.2731
21 A 757.6866 83.0395
22 A 767.1250 34.1898
23 A 829.0087 3.3679
24 A 845.4456 0.7299
25 A 856.3991 2.9429
26 A 901.8462 3.5287
27 A 916.8760 7.0374
28 A 951.4483 2.3252
29 A 973.1127 0.0794
30 A 993.7632 21.1179
31 A 995.3822 0.5967
32 A 1018.1555 0.5370
33 A 1046.2419 6.8852
34 A 1050.6833 3.0641
35 A 1110.5067 12.3013
36 A 1180.4932 41.6958
37 A 1183.5896 6.8262
38 A 1203.5450 2.5181
39 A 1206.2543 18.1507
40 A 1232.3182 61.6595
41 A 1273.9084 90.3166
42 A 1333.9868 92.5307
43 A 1348.9189 18.5622
44 A 1361.4786 5.5361
45 A 1391.8855 54.4960
46 A 1438.0706 22.3530
47 A 1462.7934 19.0956
48 A 1474.9422 11.0535
49 A 1480.5145 52.3213
50 A 1531.9574 65.2985
51 A 1588.3567 355.2031
52 A 1638.8249 215.6367
53 A 1643.5399 9.6881
54 A 1732.8126 173.5684
55 A 1759.2780 269.4001
56 A 3014.8004 1.1608
57 A 3028.5920 0.7503
58 A 3081.7090 4.4682
59 A 3108.6807 4.1252
60 A 3141.4668 7.5200
61 A 3156.2788 6.3799
62 A 3166.3923 0.9942
63 A 3175.9903 20.1604
64 A 3189.0252 16.6257
65 A 3239.8442 4.1931
66 A 3472.5808 247.7865
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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