WebMO Job Summary

262243: C7H5O4N o-nitrobenzoic acid 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H5NO4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -625.513506144 Hartree
ZPE 0.117149 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.386591 Hartree
Enthalpy -625.385647 Hartree
Free Energy -625.432785 Hartree
Cv 36.107 cal/mol-K
Entropy 99.210 cal/mol-K
Dipole Moment 4.2682 Debye
Server class (263188)
CPU time 16951.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.354878589  
1 -625.429288288  
2 -625.471433705  
3 -625.498611270  
4 -625.501421945  
5 -625.489083338  
6 -625.507584280  
7 -625.504412745  
8 -625.506638027  
9 -625.511806703  
10 -625.512857225  
11 -625.513092345  
12 -625.513190970  
13 -625.513431740  
14 -625.513359547  
15 -625.513502325  
16 -625.513505720  
17 -625.513506144  
18 -625.513506144  
19 -625.513506144  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.19296 0.03979286230
b 1.06147 0.03540682801
c 0.61379 0.02047383060

Partial Charges

Atom Symbol Charge
1 C 0.022257  
2 C -0.777475  
3 C 1.334816  
4 C -0.562671  
5 C 0.019447  
6 C -0.204310  
7 H 0.102846  
8 H 0.102844  
9 H 0.122346  
10 C 0.469841  
11 O -0.399629  
12 H 0.305413  
13 O -0.439481  
14 N 0.081359  
15 O -0.166395  
16 O -0.144305  
17 H 0.133097  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 30.2308 1.6490
2 A 95.0970 1.1241
3 A 112.7183 1.5459
4 A 167.6940 0.5484
5 A 179.6948 3.2585
6 A 259.5472 0.1320
7 A 331.5647 1.2129
8 A 365.6296 1.8907
9 A 411.7195 3.4549
10 A 419.5786 4.7000
11 A 544.1707 24.6752
12 A 579.8775 13.3385
13 A 588.8459 39.2412
14 A 639.2745 37.3118
15 A 683.9775 20.8948
16 A 711.4558 0.5386
17 A 749.0459 79.6231
18 A 783.8723 26.2430
19 A 799.5683 9.9847
20 A 807.4790 13.6562
21 A 870.4124 26.9465
22 A 906.7230 0.2503
23 A 980.9321 2.4817
24 A 1007.0515 0.7647
25 A 1056.8707 10.7396
26 A 1093.5573 28.9032
27 A 1126.2662 103.0844
28 A 1166.3650 5.1937
29 A 1189.5278 5.7441
30 A 1209.1117 153.1464
31 A 1297.2311 1.0275
32 A 1339.0560 7.5806
33 A 1369.0406 52.0492
34 A 1384.7289 264.0267
35 A 1478.7666 11.3733
36 A 1514.9455 1.8225
37 A 1578.3182 270.3855
38 A 1614.8848 24.9090
39 A 1645.3847 9.6108
40 A 1797.7495 353.5638
41 A 3178.8542 1.5891
42 A 3191.5555 3.7436
43 A 3200.6629 2.8653
44 A 3214.0575 1.6524
45 A 3749.3178 104.5176
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES