WebMO Job Summary

572024: C10H10O3N(+1) ortho-arenium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H10NO3(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.098401297 Hartree
ZPE 0.187420 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.898958 Hartree
Enthalpy -666.898014 Hartree
Free Energy -666.950062 Hartree
Cv 45.485 cal/mol-K
Entropy 109.544 cal/mol-K
Dipole Moment 7.1979 Debye
Server batch (585088)
CPU time 10149.9 sec

Geometry Sequence Energies

Step Energy  
0 -667.006607390  
1 -667.060452492  
2 -667.087641000  
3 -667.095015586  
4 -667.085742337  
5 -667.097415060  
6 -667.097401979  
7 -667.098097865  
8 -667.098290728  
9 -667.098366299  
10 -667.098390229  
11 -667.098399859  
12 -667.098401186  
13 -667.098401297  
14 -667.098401297  
15 -667.098401297  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.04223 0.03476505069
b 0.66744 0.02226340197
c 0.45893 0.01530825702

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 39.5549 2.3241
2 A 61.0851 5.3313
3 A 77.7773 5.0623
4 A 123.4860 3.3723
5 A 125.3428 6.8461
6 A 198.0552 15.1430
7 A 222.1343 70.4889
8 A 263.2848 24.4880
9 A 301.0128 21.2169
10 A 353.3758 5.7941
11 A 396.9204 11.2043
12 A 404.0232 11.9154
13 A 458.3209 2.3072
14 A 479.7278 7.9755
15 A 517.9623 5.5391
16 A 552.0778 2.0586
17 A 560.5613 6.9316
18 A 607.8280 8.9489
19 A 641.2262 140.0255
20 A 701.8189 7.4107
21 A 754.3061 59.9820
22 A 767.2100 169.2146
23 A 784.5842 71.4587
24 A 839.4477 31.9016
25 A 860.6028 1.2113
26 A 885.1208 8.3287
27 A 903.3426 5.5399
28 A 975.8221 1.2208
29 A 1031.0993 4.8206
30 A 1039.8875 1.1382
31 A 1043.7149 10.1275
32 A 1064.7396 16.9951
33 A 1083.5209 0.2572
34 A 1089.9965 102.5495
35 A 1122.2267 28.3305
36 A 1168.2638 31.8069
37 A 1170.6176 7.2326
38 A 1199.7854 16.3326
39 A 1218.0477 59.5198
40 A 1231.7250 59.6991
41 A 1288.4586 32.9034
42 A 1292.5613 17.8339
43 A 1361.7969 222.5212
44 A 1368.5721 1.5199
45 A 1381.6296 40.7533
46 A 1398.9662 7.8524
47 A 1409.3623 24.0411
48 A 1447.2655 49.9149
49 A 1479.3805 7.9486
50 A 1489.5159 89.6995
51 A 1503.2234 63.8374
52 A 1524.8731 6.5180
53 A 1583.7960 21.0917
54 A 1630.4811 53.4588
55 A 1774.6741 292.0695
56 A 1783.5144 36.9912
57 A 3029.2163 2.2308
58 A 3031.3036 0.5791
59 A 3067.1457 12.6211
60 A 3076.7361 47.1881
61 A 3099.4231 6.4866
62 A 3127.9040 4.6786
63 A 3135.5789 0.4143
64 A 3200.7397 0.2793
65 A 3223.5373 8.0670
66 A 3238.3901 5.1427
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.