WebMO Job Summary

379106: C9H11O2N (S)-phenyalanine non-zwitterion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H11NO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -554.797290421 Hartree
ZPE 0.189970 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -554.596121 Hartree
Enthalpy -554.595177 Hartree
Free Energy -554.646582 Hartree
Cv 41.909 cal/mol-K
Entropy 108.193 cal/mol-K
Dipole Moment 3.0715 Debye
Server batch (390290)
CPU time 7831.6 sec

Geometry Sequence Energies

Step Energy  
0 -554.744215888  
1 -554.783724690  
2 -554.782206027  
3 -554.795613568  
4 -554.796425304  
5 -554.792276432  
6 -554.796757946  
7 -554.796853519  
8 -554.796775320  
9 -554.797159494  
10 -554.797236801  
11 -554.797256441  
12 -554.797271684  
13 -554.748905788  
14 -554.797271740  
15 -554.791996275  
16 -554.797271737  
17 -554.794115579  
18 -554.797276589  
19 -554.797130229  
20 -554.797291776  
21 -554.797292777  
22 -554.797291314  
23 -554.797290345  
24 -554.797289969  
25 -554.797290239  
26 -554.797290421  
27 -554.797290421  
28 -554.797290421  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.42543 0.08090363634
b 0.45653 0.01522820164
c 0.41556 0.01386158954

Partial Charges

Atom Symbol Charge
1 C -0.370658  
2 C -0.054751  
3 C 0.601717  
4 O -0.572056  
5 H 0.434692  
6 O -0.504556  
7 N -0.745740  
8 H 0.321751  
9 H 0.321777  
10 H 0.173615  
11 C 0.157296  
12 C -0.190120  
13 C -0.144153  
14 C -0.145510  
15 C -0.143633  
16 C -0.201520  
17 H 0.144889  
18 H 0.147665  
19 H 0.146716  
20 H 0.147605  
21 H 0.144692  
22 H 0.166417  
23 H 0.163863  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 18.5890 2.1137
2 A 42.0677 0.5974
3 A 61.8213 0.8610
4 A 84.4498 0.1664
5 A 172.0857 0.6224
6 A 250.0402 4.7147
7 A 262.7656 27.8444
8 A 308.6949 35.8673
9 A 338.7815 13.2425
10 A 388.0516 7.1769
11 A 419.3895 0.0806
12 A 488.7049 3.6859
13 A 537.1438 16.1322
14 A 565.4235 23.8200
15 A 598.6014 135.1988
16 A 634.8151 3.0689
17 A 638.5451 60.8199
18 A 717.7048 39.0822
19 A 740.7518 9.2231
20 A 772.4952 89.6084
21 A 820.7666 17.8211
22 A 865.1865 4.9060
23 A 869.8095 12.4423
24 A 893.1395 12.9984
25 A 926.1858 164.2335
26 A 940.6974 66.8874
27 A 976.5828 0.2773
28 A 1003.4258 0.4218
29 A 1015.8324 0.6606
30 A 1028.9108 113.0254
31 A 1057.3001 5.9215
32 A 1097.3436 37.6374
33 A 1118.0571 106.3378
34 A 1149.5921 157.7204
35 A 1187.3799 0.0467
36 A 1209.8945 75.8865
37 A 1210.7413 21.1544
38 A 1230.6773 0.7419
39 A 1272.5427 26.2747
40 A 1312.2534 0.8643
41 A 1353.9684 1.7375
42 A 1364.6312 4.1830
43 A 1372.2418 85.4702
44 A 1376.9956 5.9485
45 A 1442.8710 33.6980
46 A 1498.9852 9.0690
47 A 1511.1777 4.7891
48 A 1544.5545 16.9065
49 A 1639.0657 1.5649
50 A 1659.8572 6.1629
51 A 1680.0517 48.3874
52 A 1815.2103 463.4237
53 A 3050.6521 35.3586
54 A 3088.6687 3.7351
55 A 3103.4136 51.0966
56 A 3179.0806 12.7135
57 A 3182.8960 7.9053
58 A 3192.4213 14.7392
59 A 3200.5976 64.3108
60 A 3211.9676 29.1102
61 A 3466.0753 0.7770
62 A 3549.5751 4.3449
63 A 3674.9818 94.9437
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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