WebMO Job Summary

262016: C7H7O3N 4-nitrobenzyl alcohol C1, 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 C7H7NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -551.45414228 Hartree
ZPE 0.134865 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -551.309484 Hartree
Enthalpy -551.308540 Hartree
Free Energy -551.356184 Hartree
Cv 35.478 cal/mol-K
Entropy 100.275 cal/mol-K
Dipole Moment 6.5981 Debye
Server class (262961)
CPU time 10302.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -551.454051467  
1 -551.454105629  
2 -551.451902711  
3 -551.454139235  
4 -551.454139865  
5 -551.454140332  
6 -551.454141079  
7 -551.454141384  
8 -551.454141648  
9 -551.454141800  
10 -551.454141970  
11 -551.454142128  
12 -551.454142239  
13 -551.454142280  
14 -551.454142280  
15 -551.454142280  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.47048 0.11576275211
b 0.57048 0.01902916450
c 0.49149 0.01639434171

Partial Charges

Atom Symbol Charge
1 C -0.032161  
2 C 0.428652  
3 C -0.501097  
4 C -0.117825  
5 C 0.718105  
6 C -0.249198  
7 C -0.492945  
8 H 0.120695  
9 H 0.139595  
10 N -0.071125  
11 O -0.148595  
12 O -0.145950  
13 H 0.138715  
14 H 0.091400  
15 O -0.407375  
16 H 0.263799  
17 H 0.130979  
18 H 0.134332  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.7541 19.4554
2 A 55.8664 0.7406
3 A 97.5597 4.6378
4 A 171.4772 1.1482
5 A 190.1988 111.4292
6 A 272.2900 3.3081
7 A 278.0644 0.6407
8 A 341.0118 0.7685
9 A 419.4810 0.3856
10 A 475.2512 8.0484
11 A 482.9313 11.9953
12 A 535.8139 1.1931
13 A 642.6258 2.0022
14 A 649.0083 0.8821
15 A 694.7804 1.9285
16 A 757.6274 41.5027
17 A 797.2565 15.0862
18 A 847.2991 6.5561
19 A 863.0396 20.7274
20 A 872.4422 26.8455
21 A 982.1457 0.8059
22 A 997.0933 0.0249
23 A 1035.0081 8.1739
24 A 1038.4293 0.4851
25 A 1068.1989 86.9744
26 A 1120.9931 42.3579
27 A 1132.1683 3.4911
28 A 1189.7984 70.3859
29 A 1202.9687 15.7538
30 A 1233.0340 18.0136
31 A 1266.3795 0.3294
32 A 1334.5393 1.7784
33 A 1353.3300 9.3108
34 A 1366.3214 372.7053
35 A 1432.8384 8.6891
36 A 1457.8641 7.2941
37 A 1501.6229 12.0648
38 A 1531.2089 8.9522
39 A 1561.5919 253.8415
40 A 1639.2738 33.5187
41 A 1641.7626 27.1216
42 A 2978.2548 34.5441
43 A 3001.4509 24.2509
44 A 3161.6260 8.5935
45 A 3209.6732 1.1401
46 A 3221.2703 1.6840
47 A 3222.4711 1.0605
48 A 3849.6070 61.8825
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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