WebMO Job Summary

262282: C7H5O4N o-nitrobenzoic acid 1 (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C7H5NO4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -625.526540308 Hartree
ZPE 0.116820 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.399913 Hartree
Enthalpy -625.398969 Hartree
Free Energy -625.446518 Hartree
Cv 36.153 cal/mol-K
Entropy 100.075 cal/mol-K
Dipole Moment 6.0726 Debye
Server class (263227)
CPU time 14505.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.526216355  
1 -625.526166680  
2 -625.523175366  
3 -625.522910227  
4 -625.526271388  
5 -625.526433209  
6 -625.526496388  
7 -625.526496662  
8 -625.526513935  
9 -625.526531323  
10 -625.526538208  
11 -625.526540062  
12 -625.526540245  
13 -625.526540308  
14 -625.526540308  
15 -625.526540308  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.20374 0.04015244440
b 1.04923 0.03499854556
c 0.61605 0.02054921608

Partial Charges

Atom Symbol Charge
1 C -0.030996  
2 C -0.720440  
3 C 1.297289  
4 C -0.520673  
5 C 0.029743  
6 C -0.222903  
7 H 0.128583  
8 H 0.129748  
9 H 0.136300  
10 C 0.479811  
11 O -0.398141  
12 H 0.330301  
13 O -0.487299  
14 N 0.095141  
15 O -0.212101  
16 O -0.183540  
17 H 0.149177  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 20.8686 3.2056
2 A 96.6383 1.5406
3 A 108.2898 3.6267
4 A 166.5622 1.3897
5 A 172.7873 4.3617
6 A 262.0663 0.4295
7 A 332.9873 4.8120
8 A 362.3707 3.4250
9 A 413.2365 5.3552
10 A 420.9597 5.7904
11 A 544.4667 41.6382
12 A 577.0176 19.7343
13 A 585.1764 79.8842
14 A 636.5926 63.6305
15 A 682.4118 28.3873
16 A 715.6005 6.0454
17 A 751.1411 119.3887
18 A 781.6425 53.7335
19 A 792.9650 18.8519
20 A 809.1866 20.4077
21 A 869.7101 46.2009
22 A 906.8223 1.2710
23 A 986.5114 5.4050
24 A 1020.0109 1.1633
25 A 1056.0163 17.0792
26 A 1090.9190 76.8697
27 A 1122.5520 158.9705
28 A 1166.6474 16.3587
29 A 1188.7663 17.2834
30 A 1203.9962 235.7137
31 A 1296.1338 11.7696
32 A 1339.4936 35.7270
33 A 1360.5446 296.7562
34 A 1372.3360 413.1140
35 A 1475.1561 25.3121
36 A 1509.2550 89.1534
37 A 1536.8897 512.1190
38 A 1609.6986 30.3810
39 A 1640.5919 13.1293
40 A 1757.4553 677.4203
41 A 3188.2575 0.9702
42 A 3197.9935 3.1105
43 A 3205.2787 5.8955
44 A 3221.2712 2.5209
45 A 3722.8529 163.1072
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI