WebMO Job Summary

238674: C7H6O2N(-1) 4-nitrobenzyl anion C2v (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 C7H6NO2(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -475.729039151 Hartree
ZPE 0.115977 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -475.604904 Hartree
Enthalpy -475.603960 Hartree
Free Energy -475.645721 Hartree
Cv 31.598 cal/mol-K
Entropy 87.894 cal/mol-K
Dipole Moment 8.1844 Debye
Server class (239578)
CPU time 2803.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -475.728195840  
1 -475.728850222  
2 -475.729029772  
3 -475.729038165  
4 -475.729039151  
5 -475.729039151  
6 -475.729039151  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.83090 0.12778506923
b 0.85022 0.02836028650
c 0.69580 0.02320938974

Partial Charges

Atom Symbol Charge
1 C -0.601571  
2 C -0.198564  
3 C 0.582173  
4 C -0.198564  
5 C -0.601571  
6 C 0.715406  
7 C -0.434783  
8 H 0.099306  
9 H 0.099306  
10 H 0.089246  
11 H 0.119706  
12 N -0.075983  
13 O -0.401529  
14 O -0.401529  
15 H 0.119706  
16 H 0.089246  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 83.5963 5.8182
2 A2 86.2973 0.0000
3 B2 217.6882 5.2603
4 B1 242.4815 3.2879
5 A1 370.4058 3.1821
6 B2 370.5733 0.5402
7 A2 425.8991 0.0000
8 B1 431.6325 42.0169
9 B2 543.3391 15.8155
10 A1 630.0943 121.3312
11 B2 633.7469 0.8820
12 A2 645.4540 0.0000
13 B1 684.3458 56.0645
14 B1 737.0303 1.0319
15 B1 771.2698 40.5295
16 A1 781.2707 230.3532
17 A2 799.3239 0.0000
18 A1 811.4409 103.5702
19 B1 831.3241 125.4569
20 B2 966.6190 5.2193
21 B1 980.5017 0.4655
22 A1 981.0292 58.9018
23 A2 982.9081 0.0000
24 A1 1110.2203 671.6243
25 B2 1135.9056 22.8228
26 A1 1177.4530 1419.8356
27 B2 1265.9262 371.5590
28 B2 1322.0109 49.8184
29 A1 1348.4495 4037.5127
30 B2 1357.2490 141.9056
31 A1 1370.8523 227.6151
32 A1 1477.5111 209.6473
33 B2 1491.5405 60.4198
34 B2 1554.5759 8.0778
35 A1 1581.4903 8.1485
36 A1 1645.6875 329.5080
37 A1 3130.5128 8.0217
38 B2 3152.7870 33.1500
39 A1 3154.9527 15.4593
40 B2 3203.8216 12.7580
41 A1 3204.8525 7.2658
42 B2 3213.9897 25.2050
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.