WebMO Job Summary

384846: C8H9O3N2(+1) meta nitration arenium acetanilide 1, 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 C8H9N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -645.242089338 Hartree
ZPE 0.165828 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -645.063762 Hartree
Enthalpy -645.062817 Hartree
Free Energy -645.117852 Hartree
Cv 44.918 cal/mol-K
Entropy 115.830 cal/mol-K
Dipole Moment 7.9694 Debye
Server class (386421)
CPU time 35550.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -645.169533722  
1 -645.208261133  
2 -645.230054491  
3 -645.234031267  
4 -645.227534614  
5 -645.238671697  
6 -645.239851570  
7 -645.240637541  
8 -645.241166737  
9 -645.241459702  
10 -645.241695590  
11 -645.242001576  
12 -645.242066424  
13 -645.242079212  
14 -645.242084227  
15 -645.242085576  
16 -645.242086777  
17 -645.242087057  
18 -645.242087307  
19 -645.242087494  
20 -645.242087669  
21 -645.242087769  
22 -645.242087822  
23 -645.242087875  
24 -645.242087938  
25 -645.242088041  
26 -645.242088183  
27 -645.242088427  
28 -645.242088723  
29 -645.242088968  
30 -645.242089246  
31 -645.242089311  
32 -645.242089338  
33 -645.242089338  
34 -645.242089338  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.47375 0.04915900853
b 0.48125 0.01605277208
c 0.37468 0.01249797952

Partial Charges

Atom Symbol Charge
1 C -0.614228  
2 C 0.599547  
3 N -0.366460  
4 C 0.540864  
5 C -0.339712  
6 C -0.110022  
7 C -0.187203  
8 C 0.357674  
9 C -0.157932  
10 H 0.226566  
11 N 0.154580  
12 O -0.084512  
13 O -0.121296  
14 H 0.245107  
15 H 0.191056  
16 H 0.155271  
17 H 0.155379  
18 H 0.259955  
19 O -0.418664  
20 H 0.183301  
21 H 0.168213  
22 H 0.162515  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.6802 0.8813
2 A 29.7907 4.9014
3 A 39.3674 3.4860
4 A 75.0723 5.8409
5 A 94.5348 5.5877
6 A 122.6470 2.4378
7 A 188.2808 8.1785
8 A 266.0294 6.0455
9 A 295.9350 5.1762
10 A 336.1170 1.3902
11 A 366.2654 4.1700
12 A 383.0620 6.4743
13 A 485.9823 0.4794
14 A 499.7835 30.3487
15 A 515.5894 69.8685
16 A 540.5913 13.0431
17 A 583.5167 4.7386
18 A 604.8376 4.1770
19 A 644.3321 2.9143
20 A 672.8920 3.5943
21 A 690.3440 55.4487
22 A 776.9914 16.0114
23 A 815.8699 147.5904
24 A 856.5302 88.5866
25 A 896.8735 44.0031
26 A 931.2187 15.6840
27 A 947.4318 18.0946
28 A 996.3609 9.9570
29 A 999.7470 30.3431
30 A 1022.2268 26.5465
31 A 1029.2424 10.4877
32 A 1055.9795 5.4196
33 A 1062.0375 4.8341
34 A 1088.3646 106.9174
35 A 1123.8607 1.6144
36 A 1202.5395 63.0395
37 A 1213.3692 131.1818
38 A 1259.2918 48.2020
39 A 1312.7360 13.9567
40 A 1347.4414 127.8967
41 A 1366.5170 175.7185
42 A 1403.7667 15.5297
43 A 1424.0041 228.6606
44 A 1462.9175 11.5516
45 A 1475.2885 183.2402
46 A 1479.9691 14.5949
47 A 1519.2744 115.2947
48 A 1585.2659 119.8623
49 A 1615.8551 31.7198
50 A 1676.9707 283.8191
51 A 1779.6283 164.6258
52 A 2885.2103 61.7346
53 A 3038.9143 3.8577
54 A 3097.2068 0.7447
55 A 3159.7048 0.2205
56 A 3165.1399 2.2746
57 A 3200.6913 5.1599
58 A 3216.3724 29.1373
59 A 3238.9249 40.9321
60 A 3598.9005 58.2502
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