WebMO Job Summary

262285: C7H5O4N p-nitrobenzoic acid (H2O), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C7H5NO4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -625.537017341 Hartree
ZPE 0.117011 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.410258 Hartree
Enthalpy -625.409314 Hartree
Free Energy -625.456843 Hartree
Cv 36.057 cal/mol-K
Entropy 100.034 cal/mol-K
Dipole Moment 4.7246 Debye
Server class (263230)
CPU time 5569.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.536786000  
1 -625.536977821  
2 -625.537013269  
3 -625.537017341  
4 -625.537017341  
5 -625.537017341  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.00519 0.10024234832
b 0.47330 0.01578758863
c 0.40890 0.01363943585

Partial Charges

Atom Symbol Charge
1 C -0.231945  
2 C 0.714812  
3 C -0.196417  
4 C -0.564102  
5 C 0.634229  
6 C -0.648274  
7 H 0.140651  
8 C 0.732277  
9 O -0.436969  
10 H 0.345267  
11 O -0.549084  
12 H 0.140297  
13 H 0.154208  
14 N -0.016667  
15 O -0.185741  
16 O -0.186624  
17 H 0.154082  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 37.0430 0.9144
2 A" 55.6210 1.4000
3 A" 82.9764 3.7826
4 A' 160.8641 4.1752
5 A" 247.1333 4.8166
6 A' 276.3858 3.7403
7 A' 295.3652 0.7691
8 A" 416.7575 0.6043
9 A" 454.6200 23.7144
10 A' 482.2130 20.6096
11 A' 505.8654 26.1780
12 A' 544.7967 0.1049
13 A" 573.6178 99.6417
14 A' 642.1068 0.3889
15 A' 669.2940 49.9570
16 A" 688.1778 14.9208
17 A" 736.6287 150.9108
18 A' 781.9332 72.9853
19 A" 806.0984 6.0737
20 A" 844.9018 0.0072
21 A' 869.8925 51.6858
22 A" 898.2325 24.2392
23 A" 998.1765 0.0228
24 A" 1002.8081 0.0151
25 A' 1030.5455 36.3181
26 A' 1103.1082 309.5492
27 A' 1116.3902 42.2357
28 A' 1127.7028 0.1078
29 A' 1182.5668 208.5328
30 A' 1199.7771 168.3868
31 A' 1325.2777 8.7626
32 A' 1347.9730 103.1302
33 A' 1353.5938 788.1745
34 A' 1373.9147 20.0552
35 A' 1433.9576 15.2149
36 A' 1522.2251 0.2210
37 A' 1529.7631 537.8028
38 A' 1632.1696 55.8416
39 A' 1637.5836 6.2856
40 A' 1741.3734 706.2137
41 A' 3210.1183 1.2854
42 A' 3218.2073 0.9599
43 A' 3230.9903 2.5986
44 A' 3231.8919 2.2875
45 A' 3741.1979 188.0075
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PICNIC: A SNACK IN THE GRASS.