WebMO Job Summary

262238: C7H5O4N p-nitrobenzoic acid, 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 -625.525531266 Hartree
ZPE 0.117430 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.398396 Hartree
Enthalpy -625.397452 Hartree
Free Energy -625.444720 Hartree
Cv 35.948 cal/mol-K
Entropy 99.484 cal/mol-K
Dipole Moment 3.6625 Debye
Server class (263183)
CPU time 6925.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -625.431573693  
1 -625.490074918  
2 -625.518852135  
3 -625.524337424  
4 -625.525403800  
5 -625.525526944  
6 -625.525531266  
7 -625.525531266  
8 -625.525531266  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.00557 0.10025502376
b 0.47302 0.01577824883
c 0.40870 0.01363276457

Partial Charges

Atom Symbol Charge
1 C -0.242711  
2 C 0.728038  
3 C -0.226385  
4 C -0.502155  
5 C 0.556704  
6 C -0.622841  
7 H 0.136621  
8 C 0.694364  
9 O -0.423612  
10 H 0.315056  
11 O -0.490685  
12 H 0.126164  
13 H 0.145421  
14 N -0.066621  
15 O -0.135841  
16 O -0.137637  
17 H 0.146120  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 41.9822 0.5652
2 A" 64.3279 0.5744
3 A" 81.5037 2.2588
4 A' 160.6491 2.2853
5 A" 246.5349 3.2688
6 A' 276.9423 2.2999
7 A' 295.1686 0.3140
8 A" 420.4692 0.3681
9 A" 454.2038 14.0126
10 A' 481.6817 13.2077
11 A' 506.1905 15.2439
12 A' 544.6610 0.0620
13 A" 583.2444 61.2590
14 A' 643.7607 0.2380
15 A' 669.7634 30.7923
16 A" 688.6989 8.4193
17 A" 741.1051 97.0740
18 A' 781.0833 38.1340
19 A" 804.0343 8.3424
20 A" 856.7963 0.0026
21 A' 870.7076 34.1267
22 A" 901.6074 17.7440
23 A" 998.4742 0.0799
24 A" 1007.1683 0.0101
25 A' 1035.3595 18.0173
26 A' 1102.7902 165.4351
27 A' 1117.7153 15.4466
28 A' 1128.3782 0.7069
29 A' 1191.1845 122.2660
30 A' 1205.6788 140.5775
31 A' 1327.0631 4.6229
32 A' 1350.4316 31.6904
33 A' 1366.1814 385.8422
34 A' 1375.7427 14.5112
35 A' 1438.6478 12.7875
36 A' 1525.5023 1.1690
37 A' 1570.5496 230.3638
38 A' 1638.2648 29.7200
39 A' 1641.2909 25.3194
40 A' 1786.2584 356.1055
41 A' 3204.1302 1.5019
42 A' 3210.8847 0.7645
43 A' 3224.8836 2.5091
44 A' 3225.6402 1.9970
45 A' 3758.3653 118.3899
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII