WebMO Job Summary

417760: C9H10O (R)-2-phenylpropionic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H10O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -424.194631394 Hartree
ZPE 0.166463 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -424.018898 Hartree
Enthalpy -424.017954 Hartree
Free Energy -424.063427 Hartree
Cv 34.428 cal/mol-K
Entropy 95.706 cal/mol-K
Dipole Moment 2.6361 Debye
Server batch (428926)
CPU time 3492.6 sec

Geometry Sequence Energies

Step Energy  
0 -424.176327423  
1 -424.189617778  
2 -424.192039150  
3 -424.185506632  
4 -424.193233784  
5 -424.193547206  
6 -424.193963255  
7 -424.193855060  
8 -424.194478300  
9 -424.194610819  
10 -424.194630805  
11 -424.194631394  
12 -424.194631394  
13 -424.194631394  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.87451 0.09588333273
b 0.82657 0.02757140742
c 0.76163 0.02540524218

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 42.3322 0.7238
2 A 62.8521 4.3514
3 A 126.7807 0.8430
4 A 199.3881 0.0903
5 A 237.7427 1.7541
6 A 260.1847 6.5254
7 A 308.0467 1.8226
8 A 360.9511 3.0501
9 A 417.6713 0.0151
10 A 539.5376 13.4184
11 A 565.6314 1.4009
12 A 632.4148 0.3362
13 A 679.0274 9.0821
14 A 717.0967 28.0627
15 A 762.2101 4.6054
16 A 776.1499 15.9071
17 A 862.0681 0.0431
18 A 875.0898 22.8585
19 A 928.0599 1.1315
20 A 943.7813 0.9817
21 A 970.0714 0.0477
22 A 998.2485 0.0620
23 A 1018.2923 0.3018
24 A 1044.4153 20.2913
25 A 1062.1191 0.4708
26 A 1096.4854 7.4900
27 A 1115.0747 3.4836
28 A 1143.4383 5.3617
29 A 1193.8346 0.0679
30 A 1216.8393 0.0121
31 A 1220.5968 1.1922
32 A 1285.0330 2.0694
33 A 1346.6963 3.9097
34 A 1362.2810 0.0840
35 A 1376.2010 0.7792
36 A 1427.1749 2.2321
37 A 1443.3885 7.4414
38 A 1501.6947 6.6713
39 A 1521.2338 6.6617
40 A 1522.6477 2.6979
41 A 1545.3055 12.0444
42 A 1643.1067 2.0174
43 A 1662.2756 4.3708
44 A 1825.3288 173.0777
45 A 2911.3110 114.4771
46 A 3015.2987 19.6066
47 A 3066.7427 18.2159
48 A 3138.5148 21.9353
49 A 3142.5173 17.4964
50 A 3175.6373 7.5150
51 A 3180.7224 1.5938
52 A 3190.1392 7.8517
53 A 3198.8622 34.4486
54 A 3210.1347 19.7780
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS