WebMO Job Summary

131005: C14H11O3N endo TS (MP2), Import - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method MP2
Stoichiometry C14H11NO3
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -815.731557416 Hartree
MP2 Energy -818.59905054913 Hartree
ZPE 0.219920 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -818.365482 Hartree
Enthalpy -818.364538 Hartree
Free Energy -818.420255 Hartree
Cv 54.799 cal/mol-K
Entropy 117.267 cal/mol-K
Dipole Moment 2.7321 Debye
Server (0)
CPU time 1257285.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -815.735948656  
1 -815.731245121  
2 -815.731778701  
3 -815.730670913  
4 -815.730895147  
5 -815.729894557  
6 -815.730661741  
7 -815.732845832  
8 -815.731632618  
9 -815.732760276  
10 -815.732094551  
11 -815.731806615  
12 -815.731671146  
13 -815.731546364  
14 -815.731557416  
15 -815.731557416  
16 -815.731557416  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94925 0.03166357174
b 0.32041 0.01068772717
c 0.29599 0.00987316365

Partial Charges

Atom Symbol Charge
1 C 0.604239  
2 O -0.529541  
3 N 0.011103  
4 C 0.418378  
5 O -0.513079  
6 C -0.033199  
7 H 0.135883  
8 C -0.414341  
9 H 0.140697  
10 C -0.006655  
11 C -0.134333  
12 C -0.290268  
13 C -0.008911  
14 C -0.556955  
15 C 0.474473  
16 H 0.121025  
17 H 0.101101  
18 H 0.102021  
19 H 0.103629  
20 H 0.129184  
21 C -0.102259  
22 H 0.156101  
23 C 0.095275  
24 H 0.161259  
25 O -0.294046  
26 C -0.249011  
27 C 0.067246  
28 H 0.145500  
29 H 0.165482  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -437.8497 33.7200
2 A 39.9534 0.5979
3 A 53.1957 0.3904
4 A 79.8952 0.3592
5 A 103.0118 2.2736
6 A 135.9880 0.8309
7 A 144.6051 7.0720
8 A 168.1940 0.4625
9 A 260.1125 1.5624
10 A 270.1540 0.5220
11 A 277.9022 7.3881
12 A 318.0970 4.6691
13 A 386.7689 0.2296
14 A 409.3180 0.2832
15 A 457.6765 1.6749
16 A 468.1538 2.3056
17 A 506.3110 8.7997
18 A 563.8712 30.7371
19 A 581.7049 0.5079
20 A 615.7133 15.4140
21 A 620.2294 5.2579
22 A 649.2886 23.7505
23 A 686.2729 28.7510
24 A 709.3896 3.1356
25 A 717.1448 28.6401
26 A 743.0499 3.5810
27 A 753.3808 76.4985
28 A 769.4062 7.1020
29 A 777.1421 47.6668
30 A 815.1343 1.4000
31 A 849.7230 24.0417
32 A 869.1253 2.6870
33 A 871.7066 0.7769
34 A 878.1331 0.2864
35 A 880.3534 3.7953
36 A 900.1369 13.1595
37 A 926.4210 0.1576
38 A 936.8399 0.0317
39 A 944.6023 11.7877
40 A 984.0966 0.4945
41 A 994.8134 9.7203
42 A 1015.7532 37.9740
43 A 1018.0978 2.4747
44 A 1042.1296 0.9086
45 A 1043.2465 3.5747
46 A 1049.7219 19.0757
47 A 1059.2836 2.7650
48 A 1089.0656 13.6365
49 A 1100.7825 4.4034
50 A 1152.1702 4.7315
51 A 1159.1112 75.7650
52 A 1182.1643 6.5011
53 A 1183.7685 72.8490
54 A 1197.3539 3.2589
55 A 1231.5072 50.7177
56 A 1282.2481 0.6171
57 A 1326.2959 6.1139
58 A 1346.3774 0.0549
59 A 1398.2273 176.6631
60 A 1407.0806 202.4965
61 A 1418.5195 0.2106
62 A 1443.6500 10.0344
63 A 1454.5447 0.1061
64 A 1479.3048 5.3257
65 A 1496.1402 1.6842
66 A 1526.0560 103.0462
67 A 1619.5122 2.0692
68 A 1630.9985 29.6324
69 A 1736.5828 585.8979
70 A 1791.0708 56.9956
71 A 3190.9755 0.1763
72 A 3200.9999 7.6381
73 A 3213.0846 14.8183
74 A 3218.0574 0.0394
75 A 3226.7322 1.7942
76 A 3231.9835 1.0241
77 A 3233.4419 0.5106
78 A 3243.6596 0.3965
79 A 3250.7108 0.4232
80 A 3256.0552 0.5155
81 A 3270.1404 0.6277
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT