WebMO Job Summary

131006: C14H11O3N exo 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 -815.733171325 Hartree
MP2 Energy -818.59751371176 Hartree
ZPE 0.219993 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -818.363825 Hartree
Enthalpy -818.362880 Hartree
Free Energy -818.418957 Hartree
Cv 54.720 cal/mol-K
Entropy 118.023 cal/mol-K
Dipole Moment 4.7809 Debye
Server (0)
CPU time 2551426.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -815.736328369  
1 -815.732732728  
2 -815.732981340  
3 -815.731879552  
4 -815.731398206  
5 -815.731711134  
6 -815.735774178  
7 -815.733848587  
8 -815.733811176  
9 -815.733261302  
10 -815.733284361  
11 -815.733168374  
12 -815.733172005  
13 -815.733169338  
14 -815.733171325  
15 -815.733171325  
16 -815.733171325  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.00413 0.03349417149
b 0.30129 0.01004995262
c 0.27801 0.00927341541

Partial Charges

Atom Symbol Charge
1 C 0.012907  
2 O -0.523196  
3 N 0.010351  
4 C 0.274202  
5 O -0.508933  
6 C -0.068402  
7 H 0.131069  
8 C 0.095365  
9 H 0.128939  
10 C 0.184775  
11 C -0.062148  
12 C -0.186737  
13 C -0.050893  
14 C -0.517061  
15 C 0.203515  
16 H 0.124493  
17 H 0.100284  
18 H 0.100728  
19 H 0.101725  
20 H 0.120611  
21 C -0.334495  
22 H 0.131790  
23 C 0.239099  
24 H 0.173257  
25 O -0.170764  
26 C 0.151947  
27 C -0.165002  
28 H 0.129811  
29 H 0.172762  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -433.8274 9.7242
2 A 38.4960 1.7364
3 A 45.5643 0.3958
4 A 72.9463 0.6117
5 A 96.1745 2.0460
6 A 143.9826 5.8262
7 A 151.3541 0.4323
8 A 167.8535 0.3010
9 A 249.5820 0.3662
10 A 260.0384 0.7180
11 A 267.2967 0.2630
12 A 295.8938 8.9861
13 A 393.4339 0.0579
14 A 408.5950 0.2807
15 A 456.6098 1.3213
16 A 477.6663 6.9830
17 A 504.5146 7.9573
18 A 577.1261 1.1013
19 A 595.9437 15.6852
20 A 619.5564 4.2401
21 A 622.9123 25.1625
22 A 649.1449 24.3029
23 A 685.9222 28.5745
24 A 711.7989 1.7792
25 A 721.5766 39.5144
26 A 748.2663 26.9818
27 A 760.1896 5.0031
28 A 765.4972 86.2860
29 A 780.9511 8.8240
30 A 816.1836 0.3287
31 A 850.1651 12.3657
32 A 870.4553 0.1955
33 A 880.1141 1.6993
34 A 884.6679 1.4460
35 A 885.7823 3.5447
36 A 916.1510 2.1945
37 A 925.1441 0.0704
38 A 936.2477 0.0316
39 A 947.9644 10.8371
40 A 969.9888 1.6223
41 A 976.1506 24.3160
42 A 1016.6692 0.8654
43 A 1022.7759 25.3951
44 A 1035.3617 2.2235
45 A 1042.3940 1.1541
46 A 1054.2251 14.1177
47 A 1061.0224 4.7332
48 A 1087.6508 2.6373
49 A 1099.0923 4.6621
50 A 1154.1250 6.2845
51 A 1171.6588 119.8900
52 A 1182.0453 1.5879
53 A 1189.5279 23.5908
54 A 1195.8069 4.7492
55 A 1230.0601 77.3048
56 A 1291.5871 0.0063
57 A 1321.4599 0.7144
58 A 1345.5642 0.0775
59 A 1403.1843 5.6670
60 A 1407.6856 335.8936
61 A 1422.5386 88.5608
62 A 1448.4807 15.0661
63 A 1454.7251 0.1730
64 A 1479.4479 5.2479
65 A 1495.3174 0.9114
66 A 1526.6270 113.0304
67 A 1621.2053 2.0842
68 A 1631.5973 30.4652
69 A 1735.0026 591.1399
70 A 1787.4035 63.6115
71 A 3190.5955 0.1775
72 A 3200.7238 7.3699
73 A 3211.8175 15.7006
74 A 3221.8130 2.1933
75 A 3225.7669 0.3105
76 A 3227.1818 0.8240
77 A 3238.8141 0.2426
78 A 3239.5649 0.5466
79 A 3245.0916 0.3611
80 A 3253.4363 0.3125
81 A 3268.7726 0.2813
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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