WebMO Job Summary

572034: C10H10O3N(+1) para-arenium, 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 -667.096465383 Hartree
ZPE 0.187384 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.897294 Hartree
Enthalpy -666.896350 Hartree
Free Energy -666.948376 Hartree
Cv 45.067 cal/mol-K
Entropy 109.499 cal/mol-K
Dipole Moment 2.7787 Debye
Server batch (585098)
CPU time 12853.9 sec

Geometry Sequence Energies

Step Energy  
0 -666.981742196  
1 -667.044235611  
2 -667.066598960  
3 -667.088651214  
4 -667.084821080  
5 -667.082449321  
6 -667.076722822  
7 -667.089488330  
8 -667.093888047  
9 -667.094086193  
10 -667.095763952  
11 -667.096153313  
12 -667.096399548  
13 -667.096444878  
14 -667.096454501  
15 -667.096459115  
16 -667.096462201  
17 -667.096464303  
18 -667.096464896  
19 -667.096465179  
20 -667.096465270  
21 -667.096465336  
22 -667.096465383  
23 -667.096465383  
24 -667.096465383  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.51542 0.05054897011
b 0.42068 0.01403237436
c 0.33960 0.01132783667

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 35.5735 0.7121
2 A 51.5273 4.8704
3 A 58.1113 4.8218
4 A 123.8649 4.7960
5 A 171.4895 2.3847
6 A 196.8757 1.8616
7 A 267.4696 16.5186
8 A 282.6299 2.6993
9 A 319.4876 1.0888
10 A 378.1575 0.5684
11 A 414.8597 2.4951
12 A 437.2458 6.3652
13 A 454.5023 2.8404
14 A 501.1737 3.5197
15 A 533.6049 2.4255
16 A 559.1333 10.2579
17 A 569.3048 21.0190
18 A 594.3508 1.3085
19 A 682.3443 45.5796
20 A 684.9563 11.7076
21 A 768.8420 4.4195
22 A 783.3060 55.5586
23 A 817.9139 44.0041
24 A 837.3745 175.8274
25 A 857.7998 8.1200
26 A 899.0718 26.2260
27 A 908.2690 57.9982
28 A 941.3536 37.6302
29 A 950.4338 15.3994
30 A 1031.5730 9.1343
31 A 1039.6404 1.5492
32 A 1072.3985 1.8372
33 A 1085.2398 9.9804
34 A 1087.4739 3.5455
35 A 1115.4273 130.2680
36 A 1151.9475 17.8603
37 A 1173.7339 3.1414
38 A 1185.4209 18.0629
39 A 1209.9744 34.0481
40 A 1246.3301 32.3494
41 A 1292.8242 9.4038
42 A 1298.8664 3.2276
43 A 1348.0691 14.9599
44 A 1371.4267 6.2746
45 A 1381.1341 247.3012
46 A 1384.0007 6.1018
47 A 1396.6668 5.8536
48 A 1449.8023 69.2567
49 A 1475.6325 21.7419
50 A 1486.2231 67.3593
51 A 1503.6177 55.1864
52 A 1525.6380 5.1350
53 A 1545.3670 58.5796
54 A 1646.3933 89.0105
55 A 1740.8272 230.0306
56 A 1790.7862 81.2564
57 A 2930.7668 58.1942
58 A 3025.2812 2.7679
59 A 3038.8957 0.9491
60 A 3067.0058 15.5203
61 A 3111.3416 4.5943
62 A 3129.2861 4.2443
63 A 3130.7217 0.6673
64 A 3224.4104 12.4688
65 A 3233.1453 14.6154
66 A 3243.7580 16.1488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE.