WebMO Job Summary

262424: C7H5O3N 3-nitrobenzaldehyde isomer 2, 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 C7H5NO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -550.244890983 Hartree
ZPE 0.111632 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -550.124389 Hartree
Enthalpy -550.123444 Hartree
Free Energy -550.168258 Hartree
Cv 32.589 cal/mol-K
Entropy 94.318 cal/mol-K
Dipole Moment 2.2907 Debye
Server class (263369)
CPU time 4047.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -550.244672857  
1 -550.244867515  
2 -550.244889503  
3 -550.244890983  
4 -550.244890983  
5 -550.244890983  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.54990 0.08505550863
b 0.68873 0.02297355993
c 0.54227 0.01808818019

Partial Charges

Atom Symbol Charge
1 C 0.464073  
2 C -0.140250  
3 C -0.265626  
4 C -0.208742  
5 C 0.748505  
6 C -0.648672  
7 H 0.147013  
8 C 0.145771  
9 O -0.391779  
10 H 0.095415  
11 H 0.135621  
12 H 0.106546  
13 H 0.147100  
14 N -0.052714  
15 O -0.140158  
16 O -0.142103  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 48.7336 0.6033
2 A" 96.1669 10.5925
3 A' 162.4977 10.1225
4 A" 182.4789 0.0156
5 A" 235.8403 7.1147
6 A' 280.3443 2.8039
7 A' 365.0421 0.5336
8 A" 431.7296 0.4310
9 A' 432.9319 1.2918
10 A" 491.1096 2.8632
11 A' 545.3269 0.6188
12 A' 661.0957 8.6740
13 A" 674.9196 14.1775
14 A' 720.9837 44.0168
15 A" 756.0245 35.8745
16 A' 830.6837 21.5695
17 A" 831.6236 14.1396
18 A' 916.9968 27.3611
19 A" 930.8561 6.6551
20 A" 971.8413 1.4353
21 A" 1012.9345 0.0229
22 A' 1020.1724 0.9341
23 A" 1032.6957 1.7757
24 A' 1100.9011 28.1557
25 A' 1107.4059 45.1512
26 A' 1186.0435 10.3865
27 A' 1217.8746 56.1081
28 A' 1314.9482 21.2799
29 A' 1354.0528 22.5943
30 A' 1370.3190 286.7697
31 A' 1411.9299 2.8735
32 A' 1468.8436 1.2508
33 A' 1510.8158 15.1075
34 A' 1575.9396 189.9755
35 A' 1619.2760 9.4233
36 A' 1648.8098 92.2698
37 A' 1771.8127 272.2518
38 A' 2904.7368 82.7720
39 A' 3184.0916 2.1331
40 A' 3197.7701 3.4487
41 A' 3201.7524 3.1273
42 A' 3220.5957 3.6309
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.