WebMO Job Summary

199180: C9H11O(+1) BPA electrophile 1 C1, 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
Method B3LYP
Stoichiometry C9H11O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -424.679216878 Hartree
ZPE 0.177033 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -424.492359 Hartree
Enthalpy -424.491415 Hartree
Free Energy -424.537422 Hartree
Cv 37.291 cal/mol-K
Entropy 96.830 cal/mol-K
Dipole Moment 2.0424 Debye
Server class (200248)
CPU time 12441.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -424.677008776  
1 -424.678985304  
2 -424.679004764  
3 -424.679025482  
4 -424.679040288  
5 -424.679119319  
6 -424.679137132  
7 -424.679090860  
8 -424.679178098  
9 -424.679203735  
10 -424.679180454  
11 -424.679211024  
12 -424.679214410  
13 -424.679208083  
14 -424.679216288  
15 -424.679216625  
16 -424.679216771  
17 -424.679216878  
18 -424.679216878  
19 -424.679216878  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.42425 0.11422068530
b 0.78751 0.02626850606
c 0.64537 0.02152722601

Partial Charges

Atom Symbol Charge
1 C -0.578052  
2 C 0.730837  
3 C -0.616024  
4 H 0.146119  
5 H 0.202315  
6 H 0.177880  
7 C 0.754149  
8 C -0.555772  
9 C 0.055443  
10 C 0.088358  
11 C 0.187112  
12 C -0.621017  
13 H 0.124398  
14 H 0.141731  
15 O -0.319354  
16 H 0.308398  
17 H 0.120531  
18 H 0.123276  
19 H 0.204182  
20 H 0.176296  
21 H 0.149193  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 67.8195 1.5202
2 A 77.3788 0.4942
3 A 99.0081 0.1955
4 A 153.6367 0.1321
5 A 237.7379 0.7083
6 A 259.8578 0.2025
7 A 365.6564 5.3297
8 A 397.8570 5.3275
9 A 412.8961 7.1192
10 A 469.1262 12.7402
11 A 480.7723 4.6049
12 A 490.5117 4.0304
13 A 534.9906 110.9614
14 A 546.2584 4.8772
15 A 640.2242 2.7281
16 A 688.4644 29.6749
17 A 752.6368 0.1432
18 A 807.7446 5.3923
19 A 843.9758 5.6589
20 A 869.4937 54.0169
21 A 909.4274 24.6900
22 A 947.3582 6.2986
23 A 968.9247 2.6734
24 A 987.8881 0.3030
25 A 1003.8962 0.3277
26 A 1006.0195 0.9586
27 A 1078.8784 9.2366
28 A 1133.5471 28.4681
29 A 1140.4105 22.3349
30 A 1195.6080 226.0622
31 A 1217.5183 124.7636
32 A 1243.7294 6.6696
33 A 1344.9024 12.1848
34 A 1373.0005 117.0307
35 A 1387.8137 330.9214
36 A 1391.7299 62.4305
37 A 1408.8888 113.0620
38 A 1419.9126 132.3470
39 A 1454.4127 11.0455
40 A 1474.6501 162.8110
41 A 1502.7261 26.3366
42 A 1504.4845 42.1705
43 A 1509.3802 56.5556
44 A 1575.4362 13.1078
45 A 1584.5780 28.6282
46 A 1652.3423 521.7846
47 A 3006.6708 11.2808
48 A 3013.2001 18.1863
49 A 3073.2074 0.1472
50 A 3079.4724 0.3777
51 A 3161.6808 3.7535
52 A 3163.4215 2.5274
53 A 3176.7591 1.7391
54 A 3204.2673 3.2406
55 A 3224.6732 0.2071
56 A 3226.0412 0.3798
57 A 3765.7852 260.3382
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE