WebMO Job Summary

556309: C9H10O4N(+1) para arenium nitration of ethyl benzoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H10NO4(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -704.301008599 Hartree
ZPE 0.184711 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -704.103066 Hartree
Enthalpy -704.102122 Hartree
Free Energy -704.158258 Hartree
Cv 47.750 cal/mol-K
Entropy 118.149 cal/mol-K
Dipole Moment 3.1029 Debye
Server batch (569372)
CPU time 8115.3 sec

Geometry Sequence Energies

Step Energy  
0 -704.300033260  
1 -704.300538116  
2 -704.286532381  
3 -704.300855116  
4 -704.300668219  
5 -704.300992925  
6 -704.301005362  
7 -704.301007887  
8 -704.301008424  
9 -704.301008626  
10 -704.301008599  
11 -704.301008599  
12 -704.301008599  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.92095 0.06407599487
b 0.29108 0.00970938368
c 0.25731 0.00858293773

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 29.3517 1.3243
2 A 44.4770 0.4899
3 A 57.4209 8.5778
4 A 67.4150 0.5871
5 A 91.2505 0.0797
6 A 123.1525 8.2193
7 A 194.8606 15.8993
8 A 211.7270 2.2636
9 A 262.1312 1.5219
10 A 276.8925 1.8320
11 A 278.5839 6.5288
12 A 344.6107 4.5875
13 A 363.3533 18.3231
14 A 435.3587 6.0354
15 A 470.4511 2.9625
16 A 489.6197 5.3682
17 A 513.1844 2.9152
18 A 603.4178 7.0189
19 A 612.9785 5.1235
20 A 672.5816 72.4610
21 A 697.7554 25.2617
22 A 780.4401 2.2836
23 A 811.6010 77.5118
24 A 820.3184 29.2088
25 A 830.6992 85.3652
26 A 862.8226 28.5083
27 A 876.5008 22.5401
28 A 907.3506 56.7220
29 A 938.8926 120.2087
30 A 994.2740 12.5288
31 A 1009.3298 1.2011
32 A 1026.8969 85.5058
33 A 1041.4094 13.0924
34 A 1072.5681 43.8855
35 A 1131.8834 145.8564
36 A 1138.6484 9.5813
37 A 1150.7655 107.2555
38 A 1156.5225 26.0844
39 A 1184.4423 8.7059
40 A 1211.3662 8.0308
41 A 1309.0625 317.4470
42 A 1309.6504 94.3809
43 A 1316.1730 316.4197
44 A 1378.6621 9.0112
45 A 1392.4276 322.3075
46 A 1414.4981 4.5969
47 A 1445.6657 14.4122
48 A 1479.6700 60.5341
49 A 1498.6578 313.7837
50 A 1505.5063 9.7904
51 A 1510.5557 0.5025
52 A 1527.4352 6.1819
53 A 1531.4135 11.7466
54 A 1658.1109 260.1182
55 A 1691.1626 479.5157
56 A 1781.9762 324.2499
57 A 2898.0113 143.8504
58 A 3068.6855 15.1405
59 A 3093.1834 11.9525
60 A 3134.4698 0.2268
61 A 3142.5728 22.6962
62 A 3155.2936 46.1573
63 A 3254.9391 12.3938
64 A 3257.7437 15.6760
65 A 3265.0699 16.2922
66 A 3270.9948 8.3384
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)