WebMO Job Summary

572030: C10H10O3N(+1) ortho-arenium 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H10NO3(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.098248165 Hartree
ZPE 0.187308 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.898784 Hartree
Enthalpy -666.897840 Hartree
Free Energy -666.950771 Hartree
Cv 45.625 cal/mol-K
Entropy 111.402 cal/mol-K
Dipole Moment 7.0558 Debye
Server batch (585094)
CPU time 15736.2 sec

Geometry Sequence Energies

Step Energy  
0 -666.974690448  
1 -667.037289384  
2 -667.059366054  
3 -667.087547294  
4 -667.090137002  
5 -667.091007285  
6 -667.090241814  
7 -667.094061129  
8 -667.094987527  
9 -667.096989675  
10 -667.097634194  
11 -667.097896723  
12 -667.098018190  
13 -667.098110173  
14 -667.098158463  
15 -667.098179115  
16 -667.098189412  
17 -667.098200024  
18 -667.098209335  
19 -667.098224880  
20 -667.098239362  
21 -667.098245438  
22 -667.098248028  
23 -667.098248108  
24 -667.098248160  
25 -667.098248165  
26 -667.098248165  
27 -667.098248165  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.01672 0.03391412869
b 0.67575 0.02254059373
c 0.47120 0.01571754017

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 20.7697 7.2566
2 A 58.4311 4.4496
3 A 76.6585 5.2669
4 A 113.8947 1.5074
5 A 123.2159 16.6146
6 A 190.8592 102.0860
7 A 205.2734 21.9094
8 A 278.4155 11.1684
9 A 285.9610 12.3757
10 A 358.5223 3.6947
11 A 392.6574 5.7096
12 A 416.6408 20.0523
13 A 440.4400 2.0185
14 A 460.9323 12.9148
15 A 516.0894 16.6905
16 A 545.6481 3.9557
17 A 558.1282 11.5144
18 A 618.0728 3.5526
19 A 634.1952 113.5395
20 A 705.0787 16.2192
21 A 742.8805 45.1267
22 A 756.6455 236.7111
23 A 787.4736 17.7290
24 A 826.7868 40.0179
25 A 860.3714 0.7624
26 A 892.0847 15.3755
27 A 904.6436 4.6933
28 A 978.4559 1.4553
29 A 1029.1845 5.8200
30 A 1040.5910 2.0921
31 A 1043.8739 8.3506
32 A 1068.8712 30.8577
33 A 1081.6054 27.3201
34 A 1091.2665 51.4668
35 A 1123.0836 23.0778
36 A 1162.3580 22.6492
37 A 1184.3116 2.7784
38 A 1202.6375 16.9698
39 A 1218.1448 94.5460
40 A 1230.7148 46.5117
41 A 1291.5565 34.8920
42 A 1292.1406 14.0069
43 A 1361.5459 265.6229
44 A 1371.2220 2.6314
45 A 1383.4584 23.8226
46 A 1400.8218 5.7182
47 A 1414.9162 32.7164
48 A 1447.6521 46.6428
49 A 1475.8156 6.2436
50 A 1488.0162 78.4554
51 A 1502.8130 69.3174
52 A 1524.5804 7.7916
53 A 1584.3141 20.3694
54 A 1631.4618 50.3144
55 A 1777.7430 141.6916
56 A 1794.2611 189.3508
57 A 3027.1352 3.0481
58 A 3031.6618 0.7367
59 A 3067.7965 11.5756
60 A 3095.5299 5.8374
61 A 3107.7288 38.8146
62 A 3129.0091 4.1070
63 A 3130.0925 2.7215
64 A 3200.8861 0.2238
65 A 3222.5540 6.7812
66 A 3238.1512 4.3397
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower