WebMO Job Summary

262239: C7H5O4N m-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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -625.526035513 Hartree
ZPE 0.117421 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.398921 Hartree
Enthalpy -625.397977 Hartree
Free Energy -625.445125 Hartree
Cv 35.967 cal/mol-K
Entropy 99.231 cal/mol-K
Dipole Moment 2.8108 Debye
Server class (263184)
CPU time 6935.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.431860636  
1 -625.490429543  
2 -625.519296462  
3 -625.524845913  
4 -625.525907985  
5 -625.526031383  
6 -625.526035513  
7 -625.526035513  
8 -625.526035513  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.89569 0.06323341196
b 0.60294 0.02011191356
c 0.45745 0.01525888953

Partial Charges

Atom Symbol Charge
1 C -0.040955  
2 C 0.766748  
3 C -0.579075  
4 C 0.345564  
5 C -0.457399  
6 C -0.306827  
7 H 0.105216  
8 H 0.138250  
9 C 0.667444  
10 O -0.426897  
11 H 0.316781  
12 O -0.497050  
13 H 0.170024  
14 N -0.073408  
15 O -0.142467  
16 O -0.131866  
17 H 0.145917  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 45.2203 0.1297
2 A" 53.5052 3.4526
3 A' 145.9829 3.3984
4 A" 147.7334 0.0345
5 A" 187.2047 1.6549
6 A' 279.9856 1.0707
7 A' 348.7406 2.0257
8 A' 397.9624 2.4442
9 A" 426.9435 5.4889
10 A" 461.2625 5.0839
11 A' 491.0370 11.3565
12 A' 558.4254 0.4174
13 A" 587.0875 78.0194
14 A' 643.9181 45.3925
15 A" 675.6759 0.0131
16 A' 689.6114 21.7752
17 A" 740.9227 95.2420
18 A" 796.0737 11.3081
19 A' 800.4219 16.9830
20 A" 838.3627 4.7338
21 A' 905.7450 19.8993
22 A" 959.1560 6.2141
23 A" 974.8532 0.2909
24 A" 1014.4339 0.1513
25 A' 1021.7870 0.9424
26 A' 1086.0267 91.7740
27 A' 1107.6621 39.8915
28 A' 1133.0134 96.8359
29 A' 1188.6338 7.5475
30 A' 1204.2866 168.0897
31 A' 1312.1055 5.4497
32 A' 1352.3261 5.3414
33 A' 1367.6292 283.3113
34 A' 1377.5821 129.6848
35 A' 1461.6293 2.1808
36 A' 1513.6492 24.4765
37 A' 1576.5129 205.8397
38 A' 1618.5132 3.6837
39 A' 1653.1022 60.8575
40 A' 1785.6801 373.6689
41 A' 3187.2318 3.1212
42 A' 3204.2794 2.3542
43 A' 3221.8397 3.3409
44 A' 3238.1567 10.0872
45 A' 3759.9921 115.4625
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS