WebMO Job Summary

198783: C6H4O2NCl meta-chloronitrobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H4ClNO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -896.509527652 Hartree
ZPE 0.093046 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -896.408475 Hartree
Enthalpy -896.407531 Hartree
Free Energy -896.450652 Hartree
Cv 29.562 cal/mol-K
Entropy 90.757 cal/mol-K
Dipole Moment 4.0933 Debye
Server class (199789)
CPU time 3607.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -896.452506110  
1 -896.494497819  
2 -896.503356899  
3 -896.509267106  
4 -896.509482717  
5 -896.509526602  
6 -896.509527652  
7 -896.509527652  
8 -896.509527652  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.31545 0.07723509842
b 0.72105 0.02405163908
c 0.54983 0.01834035465

Partial Charges

Atom Symbol Charge
1 C -0.287803  
2 C 0.704085  
3 C -1.038358  
4 C 1.261362  
5 C -0.632017  
6 C -0.211369  
7 H 0.104574  
8 H 0.127456  
9 Cl -0.009778  
10 H 0.170779  
11 N -0.034410  
12 O -0.148827  
13 O -0.148218  
14 H 0.142524  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 47.4727 0.2594
2 A" 156.3725 1.0212
3 A' 177.8571 1.6328
4 A" 200.3113 0.3586
5 A' 329.2629 0.3363
6 A' 383.8643 1.3483
7 A' 417.5158 3.0077
8 A" 437.4075 0.8616
9 A" 514.6644 3.0501
10 A' 543.5233 2.1597
11 A' 672.1248 2.5981
12 A" 682.5292 13.4926
13 A" 756.9632 40.4248
14 A' 760.6309 61.0347
15 A" 818.1400 11.6679
16 A' 888.5500 20.0332
17 A" 925.3237 10.2943
18 A" 946.3568 3.0270
19 A" 998.9286 0.3832
20 A' 1020.3351 1.1905
21 A' 1087.0179 17.2511
22 A' 1106.4667 4.7750
23 A' 1138.5846 80.2804
24 A' 1190.3700 0.0822
25 A' 1298.8870 4.0834
26 A' 1337.5128 11.9275
27 A' 1369.4085 281.8234
28 A' 1456.0034 1.2073
29 A' 1500.0699 24.2214
30 A' 1573.8496 316.6482
31 A' 1617.0998 4.0282
32 A' 1639.7834 5.4166
33 A' 3186.2221 3.2626
34 A' 3204.0325 0.7380
35 A' 3227.2046 4.1580
36 A' 3231.8110 9.6117
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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