WebMO Job Summary

384849: C8H10ON(+1) N-protonated acetanilide C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H10NO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -440.726040389 Hartree
ZPE 0.166414 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -440.549872 Hartree
Enthalpy -440.548928 Hartree
Free Energy -440.597446 Hartree
Cv 35.700 cal/mol-K
Entropy 102.115 cal/mol-K
Dipole Moment 6.2462 Debye
Server class (386424)
CPU time 15244.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -440.716651361  
1 -440.718099249  
2 -440.720320967  
3 -440.722033754  
4 -440.724470153  
5 -440.725701365  
6 -440.725896101  
7 -440.726023417  
8 -440.726034800  
9 -440.726037892  
10 -440.726038821  
11 -440.726040230  
12 -440.726040423  
13 -440.726040613  
14 -440.726040684  
15 -440.726040672  
16 -440.726040581  
17 -440.726040482  
18 -440.726040455  
19 -440.726040671  
20 -440.726040442  
21 -440.726040504  
22 -440.726040376  
23 -440.726040526  
24 -440.726040389  
25 -440.726040389  
26 -440.726040389  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.35165 0.11179900997
b 0.75885 0.02531251136
c 0.72131 0.02406031175

Partial Charges

Atom Symbol Charge
1 C -0.509962  
2 C 0.447451  
3 N -0.363939  
4 C 0.544345  
5 C -0.198402  
6 C -0.101431  
7 C -0.062690  
8 C -0.107560  
9 C -0.195727  
10 H 0.110151  
11 H 0.124967  
12 H 0.126468  
13 H 0.124730  
14 H 0.109142  
15 H 0.303644  
16 H 0.308344  
17 O -0.226819  
18 H 0.206763  
19 H 0.183990  
20 H 0.176534  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 6.6329 1.9602
2 A 46.9642 2.7341
3 A 91.2032 2.8792
4 A 104.0977 0.0652
5 A 243.0470 5.5235
6 A 291.4373 3.1246
7 A 333.5249 6.1200
8 A 411.2687 0.0082
9 A 440.8321 57.6298
10 A 470.4935 1.3771
11 A 526.5699 71.3214
12 A 541.9381 16.0388
13 A 630.8564 0.1625
14 A 634.8687 13.3362
15 A 698.0480 30.4011
16 A 767.8806 52.3636
17 A 807.7267 1.7433
18 A 816.0949 1.2641
19 A 828.2988 0.0139
20 A 924.3106 1.4969
21 A 974.6570 18.4419
22 A 982.9834 0.0101
23 A 1022.4657 4.6678
24 A 1022.8576 0.7784
25 A 1044.4384 4.2092
26 A 1054.8750 2.4803
27 A 1097.8655 146.7323
28 A 1111.8379 9.3093
29 A 1181.5579 0.3380
30 A 1191.9753 0.2371
31 A 1201.9912 0.0935
32 A 1207.2015 0.2995
33 A 1285.9511 119.7599
34 A 1348.2519 4.8462
35 A 1379.0892 0.0366
36 A 1403.6245 28.8265
37 A 1454.1965 8.2710
38 A 1468.3127 21.3398
39 A 1511.5698 7.4770
40 A 1529.3863 17.4442
41 A 1615.6993 58.9958
42 A 1629.7240 3.1189
43 A 1650.9451 4.4128
44 A 1974.6693 147.1438
45 A 3034.8465 11.8407
46 A 3093.1966 0.7197
47 A 3151.9773 3.7185
48 A 3165.8092 1.8710
49 A 3167.5536 2.1488
50 A 3190.1517 0.2019
51 A 3200.5447 0.0370
52 A 3207.3048 0.0202
53 A 3407.5037 48.1345
54 A 3466.0049 54.5397
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648