WebMO Job Summary

572040: C10H10O3N(+1) meta-arenium 4, 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 -667.101166959 Hartree
ZPE 0.187495 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.901814 Hartree
Enthalpy -666.900869 Hartree
Free Energy -666.952988 Hartree
Cv 45.157 cal/mol-K
Entropy 109.693 cal/mol-K
Dipole Moment 4.3197 Debye
Server batch (585104)
CPU time 13231.7 sec

Geometry Sequence Energies

Step Energy  
0 -666.924154333  
1 -666.994930349  
2 -667.074998517  
3 -667.090564928  
4 -667.098093796  
5 -667.096937054  
6 -667.096940821  
7 -667.099380375  
8 -667.099443935  
9 -667.100379156  
10 -667.100654999  
11 -667.100849503  
12 -667.100954626  
13 -667.101020207  
14 -667.101088430  
15 -667.101133503  
16 -667.101154981  
17 -667.101162752  
18 -667.101165065  
19 -667.101166259  
20 -667.101166801  
21 -667.101166959  
22 -667.101166959  
23 -667.101166959  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.10567 0.03688118131
b 0.59111 0.01971730723
c 0.42421 0.01415012248

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.1006 4.0788
2 A 42.4600 0.9834
3 A 82.2448 5.3261
4 A 110.1917 6.8355
5 A 172.6220 3.5855
6 A 210.1082 6.3900
7 A 243.9861 2.6701
8 A 290.7919 4.4329
9 A 307.0628 15.1679
10 A 366.1380 11.1657
11 A 405.6649 7.6587
12 A 418.0692 2.0113
13 A 442.0783 4.8504
14 A 462.7852 21.9850
15 A 538.3458 18.5907
16 A 551.9416 13.0607
17 A 575.2814 3.1131
18 A 635.3995 1.1305
19 A 686.7848 20.6398
20 A 697.4155 8.3673
21 A 728.2113 23.1285
22 A 791.7173 26.1763
23 A 808.2750 200.7536
24 A 824.5678 9.4519
25 A 861.1077 6.8740
26 A 887.9734 2.9579
27 A 908.2087 17.8851
28 A 968.2000 21.2756
29 A 1012.2126 0.5860
30 A 1038.1780 1.0865
31 A 1055.5870 2.2751
32 A 1060.4478 5.7977
33 A 1081.9204 16.3878
34 A 1096.9777 10.2443
35 A 1129.1273 46.7254
36 A 1149.9243 61.0709
37 A 1175.8206 2.8952
38 A 1207.2229 25.1270
39 A 1211.0393 10.4727
40 A 1227.2375 3.2895
41 A 1274.4172 2.8151
42 A 1293.4558 39.9721
43 A 1351.2170 103.3884
44 A 1366.5610 12.5057
45 A 1375.0772 105.6708
46 A 1382.8918 45.9508
47 A 1408.3467 1.1617
48 A 1449.0588 152.7780
49 A 1450.9592 21.7166
50 A 1481.4084 38.7030
51 A 1502.0640 212.1625
52 A 1526.9679 13.4275
53 A 1564.3199 49.7139
54 A 1652.0332 72.4182
55 A 1724.8881 229.9722
56 A 1820.2843 153.5530
57 A 2973.6009 18.6873
58 A 3029.1143 2.0520
59 A 3058.0873 23.9823
60 A 3074.9500 13.2797
61 A 3103.6642 7.0176
62 A 3131.6315 2.9144
63 A 3136.0506 0.4125
64 A 3206.8712 9.6154
65 A 3227.4775 7.2857
66 A 3241.0053 5.3785
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON