WebMO Job Summary

384848: C8H10ON(+1) O-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 -440.751932935 Hartree
ZPE 0.167909 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -440.574793 Hartree
Enthalpy -440.573849 Hartree
Free Energy -440.619894 Hartree
Cv 35.122 cal/mol-K
Entropy 96.910 cal/mol-K
Dipole Moment 6.6592 Debye
Server class (386423)
CPU time 15616.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -440.748624004  
1 -440.750456294  
2 -440.750564728  
3 -440.668529642  
4 -440.751359753  
5 -440.751727232  
6 -440.751888188  
7 -440.751875531  
8 -440.751926000  
9 -440.751928338  
10 -440.751928548  
11 -440.751928618  
12 -440.751928633  
13 -440.751928668  
14 -440.751928724  
15 -440.751928844  
16 -440.751929005  
17 -440.751929227  
18 -440.751929561  
19 -440.751930224  
20 -440.751930971  
21 -440.751931830  
22 -440.751932651  
23 -440.751932707  
24 -440.751932886  
25 -440.751932927  
26 -440.751932935  
27 -440.751932935  
28 -440.751932935  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.64033 0.12142833827
b 0.77180 0.02574447687
c 0.64143 0.02139580176

Partial Charges

Atom Symbol Charge
1 C -0.595268  
2 C 0.579459  
3 N -0.233187  
4 C 0.642043  
5 C -0.471257  
6 C -0.092174  
7 C -0.068089  
8 C -0.202811  
9 C 0.017441  
10 H 0.128254  
11 H 0.120447  
12 H 0.124538  
13 H 0.121991  
14 H 0.100975  
15 H 0.268641  
16 O -0.340698  
17 H 0.342898  
18 H 0.194114  
19 H 0.194987  
20 H 0.167695  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 12.5303 0.1510
2 A 93.9680 4.7325
3 A 136.3063 0.5951
4 A 172.8106 0.7144
5 A 277.8394 0.1363
6 A 336.8016 1.7253
7 A 349.0544 0.2920
8 A 409.4415 0.2025
9 A 486.2305 51.6366
10 A 492.8294 37.0957
11 A 510.7450 11.9444
12 A 619.8146 13.2193
13 A 630.1190 0.9169
14 A 668.7546 4.6991
15 A 690.7181 23.5343
16 A 750.4227 10.5267
17 A 778.1393 114.6930
18 A 830.8742 1.2146
19 A 843.3856 1.0880
20 A 929.5410 5.5081
21 A 941.3791 37.8196
22 A 985.4270 0.0207
23 A 1019.5992 0.0308
24 A 1020.6909 5.9550
25 A 1041.6271 0.6229
26 A 1052.8817 0.1928
27 A 1063.5400 11.1538
28 A 1122.8479 2.2279
29 A 1179.1671 41.4630
30 A 1197.5138 0.0323
31 A 1218.8515 2.4023
32 A 1246.2760 36.7139
33 A 1308.0722 87.1638
34 A 1356.4031 53.0953
35 A 1389.8754 47.1043
36 A 1422.5427 11.1295
37 A 1468.1728 13.5087
38 A 1473.2716 55.2147
39 A 1499.4839 2.1372
40 A 1526.9542 10.3750
41 A 1569.1728 56.2396
42 A 1624.4644 1.0799
43 A 1636.3676 5.2091
44 A 1715.2656 242.7469
45 A 3033.6548 4.6957
46 A 3089.9440 1.4977
47 A 3140.9717 0.1725
48 A 3159.2610 2.5362
49 A 3187.7519 0.0085
50 A 3197.1346 0.5227
51 A 3205.6454 0.1629
52 A 3252.7339 1.4424
53 A 3565.8365 71.1461
54 A 3770.4765 275.4726
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST