WebMO Job Summary

226490: C7H12ON(+1) N-protonated 2-quinuclidone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H12NO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -403.705855401 Hartree
ZPE 0.190620 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -403.507722 Hartree
Enthalpy -403.506778 Hartree
Free Energy -403.547388 Hartree
Cv 30.200 cal/mol-K
Entropy 85.473 cal/mol-K
Dipole Moment 2.7190 Debye
Server batch (229002)
CPU time 2193.5 sec

Geometry Sequence Energies

Step Energy  
0 -403.693629118  
1 -403.703752375  
2 -403.705419762  
3 -403.705640270  
4 -403.705657558  
5 -403.705788827  
6 -403.705825160  
7 -403.705838226  
8 -403.705853156  
9 -403.705855425  
10 -403.705855401  
11 -403.705855401  
12 -403.705855401  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.37668 0.07927751138
b 1.63914 0.05467582510
c 1.59655 0.05325517562

Partial Charges

Atom Symbol Charge
1 C -0.186927  
2 N -0.563866  
3 C -0.186896  
4 C -0.300787  
5 C -0.141233  
6 C -0.300778  
7 H 0.203213  
8 H 0.201786  
9 C -0.373933  
10 C 0.566206  
11 O -0.329651  
12 H 0.242158  
13 H 0.242155  
14 H 0.204467  
15 H 0.203220  
16 H 0.201779  
17 H 0.225097  
18 H 0.230015  
19 H 0.408856  
20 H 0.225104  
21 H 0.230014  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 61.0837 5.2015
2 A 147.3047 2.5376
3 A 258.8887 0.1923
4 A 344.1206 0.0013
5 A 353.0135 0.2395
6 A 444.5606 11.2655
7 A 493.4941 4.5552
8 A 507.1554 0.1625
9 A 558.4356 32.3557
10 A 587.8306 0.1441
11 A 680.1381 24.6253
12 A 790.6895 13.4058
13 A 823.1290 7.1618
14 A 823.9899 2.4143
15 A 868.7528 0.8651
16 A 871.8511 0.8123
17 A 914.2152 0.7473
18 A 947.2578 31.8203
19 A 963.8555 9.4535
20 A 972.2608 17.5852
21 A 1028.0250 31.9646
22 A 1035.5740 9.4164
23 A 1076.6308 44.3710
24 A 1105.9110 0.9611
25 A 1138.5160 1.5526
26 A 1191.9792 0.0680
27 A 1225.8364 0.1010
28 A 1248.8014 4.6128
29 A 1275.7703 0.4739
30 A 1287.2023 0.1756
31 A 1295.1632 0.8464
32 A 1339.3945 0.6242
33 A 1350.0105 14.0069
34 A 1357.6948 20.1450
35 A 1373.4488 0.2107
36 A 1380.6796 8.3537
37 A 1395.6206 1.9853
38 A 1429.4355 9.3729
39 A 1448.9339 18.8083
40 A 1466.0520 20.2718
41 A 1517.7648 0.7122
42 A 1530.1715 17.5275
43 A 1534.1533 13.6305
44 A 1551.8804 5.6650
45 A 1947.6735 224.3074
46 A 3062.9658 5.3344
47 A 3093.0054 5.7014
48 A 3093.5664 6.3621
49 A 3099.5844 0.2076
50 A 3108.3160 3.8440
51 A 3108.5927 2.1221
52 A 3126.3385 3.4627
53 A 3133.6686 1.2627
54 A 3134.8997 4.6352
55 A 3163.6923 0.7466
56 A 3165.1980 1.3053
57 A 3438.3918 66.3212
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE