WebMO Job Summary

2455: C6H5NO2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT(NewEstmFC) FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -436.644463092  
1 -436.707690422  
2 -436.737773045  
3 -436.749882799  
4 -436.750456535  
5 -436.750583176  
6 -436.750584894  
7 -436.750584894  
8 -436.750584894  
Animation speed  
Loop  
Stoichiometry C6H5NO2
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -436.750584894 Hartree
ZPE 0.103590 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -436.640224 Hartree
Enthalpy -436.639280 Hartree
Free Energy -436.678154 Hartree
Cv 25.610 cal/mol-K
Entropy 81.817 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 3.95992 0.13208871319
b 1.28423 0.04283730180
c 0.96974 0.03234704457
Dipole Moment
4.5792 Debye
Partial Charges
Atom Symbol Charge
1 C 0.271320
2 C -0.147033
3 C -0.140364
4 C -0.109133
5 C -0.140364
6 C -0.147033
7 H 0.184373
8 H 0.150863
9 H 0.148618
10 H 0.150863
11 H 0.184373
12 N 0.380461
13 O -0.393472
14 O -0.393472
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 62.3941 0.0000
2 B1 172.5239 1.2333
3 B2 259.7962 1.1339
4 A1 399.3133 1.4137
5 A2 420.3605 0.0000
6 B1 451.0693 0.0314
7 B2 528.5137 1.0775
8 B2 626.2354 0.0346
9 B1 691.2426 4.1384
10 A1 696.2951 11.6026
11 B1 718.4394 67.1603
12 B1 809.6341 9.7590
13 A2 859.9042 0.0000
14 A1 863.2372 33.2242
15 B1 963.5687 3.1664
16 A2 986.3442 0.0000
17 B1 1012.2303 0.2776
18 A1 1021.3793 0.2923
19 A1 1050.5434 3.8244
20 B2 1108.9412 7.3223
21 A1 1131.3016 31.3433
22 B2 1194.5275 0.2156
23 A1 1206.1260 2.8628
24 B2 1346.2666 0.6518
25 B2 1374.8907 10.7784
26 A1 1399.8491 280.7895
27 B2 1504.4626 0.6119
28 A1 1527.9659 7.8193
29 B2 1625.6531 155.1833
30 A1 1648.5792 4.1615
31 B2 1677.3111 57.1974
32 A1 3196.8498 0.7970
33 B2 3209.5120 13.3851
34 A1 3218.6087 14.3053
35 B2 3253.4054 0.1378
36 A1 3253.4966 2.8596
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote Sacred cows make the best hamburger. -- Mark Twain
Server short (72125)
CPU time 315.1 sec