WebMO Job Summary

635942: E - Syn Syn - C1, Import - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H7NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -627.460590965 Hartree
ZPE 0.146103 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -627.303259 Hartree
Enthalpy -627.302314 Hartree
Free Energy -627.353651 Hartree
Cv 40.621 cal/mol-K
Entropy 108.047 cal/mol-K
Dipole Moment 4.5549 Debye
Server (0)
CPU time 3571.5 sec

Geometry Sequence Energies

Step Energy  
0 -627.339425274  
1 -627.409003917  
2 -627.438960318  
3 -627.453194033  
4 -627.434998075  
5 -627.456299187  
6 -627.456925938  
7 -627.454208264  
8 -627.450717722  
9 -627.447684617  
10 -627.458195669  
11 -627.460211302  
12 -627.460431613  
13 -627.460504252  
14 -627.460554877  
15 -627.460578786  
16 -627.460585084  
17 -627.460589338  
18 -627.460590675  
19 -627.460590947  
20 -627.460590965  
21 -627.460590965  
22 -627.460590965  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.19849 0.03997732325
b 0.58118 0.01938607808
c 0.40744 0.01359073549

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.3209 3.9840
2 A 49.4115 3.2745
3 A 81.2067 0.1213
4 A 133.7071 4.5428
5 A 150.8589 1.0368
6 A 192.9465 2.5959
7 A 224.3342 7.1727
8 A 253.6115 1.7838
9 A 296.2775 2.1640
10 A 340.2423 8.2134
11 A 404.8568 0.1946
12 A 470.1225 2.3669
13 A 508.5973 5.5285
14 A 555.6653 14.5590
15 A 596.0550 5.5254
16 A 669.0000 5.1659
17 A 714.7372 7.8832
18 A 741.0627 20.4877
19 A 753.6051 48.5676
20 A 799.5536 11.0722
21 A 840.9942 2.1972
22 A 854.3823 24.9707
23 A 901.9434 0.2276
24 A 911.4245 8.6363
25 A 969.3575 1.2391
26 A 999.1934 16.2509
27 A 1000.6065 76.7137
28 A 1029.4096 21.9651
29 A 1037.0410 1.9441
30 A 1078.0026 2.7924
31 A 1111.5595 6.5490
32 A 1173.7096 2.5337
33 A 1199.8996 0.5032
34 A 1232.4896 2.3703
35 A 1287.0457 6.7887
36 A 1346.7460 27.4981
37 A 1355.7041 1.2172
38 A 1377.3604 58.9416
39 A 1408.4948 180.2608
40 A 1447.4705 9.8904
41 A 1484.5867 5.2941
42 A 1529.4747 6.7018
43 A 1618.6065 53.9173
44 A 1637.4091 150.6222
45 A 1660.5876 38.3724
46 A 1675.3966 245.1123
47 A 1796.1168 117.8942
48 A 2943.7510 194.9339
49 A 3166.5802 0.6431
50 A 3197.6287 1.3993
51 A 3209.2177 6.1358
52 A 3220.8218 12.4843
53 A 3228.1545 5.3174
54 A 3241.3211 1.3985
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD.