WebMO Job Summary

417761: C3H6O3 (S)-Lactic 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 C3H6O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -343.605337263 Hartree
ZPE 0.095434 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -343.503254 Hartree
Enthalpy -343.502309 Hartree
Free Energy -343.540640 Hartree
Cv 22.996 cal/mol-K
Entropy 80.673 cal/mol-K
Dipole Moment 2.3430 Debye
Server batch (428927)
CPU time 890 sec

Geometry Sequence Energies

Step Energy  
0 -343.601113265  
1 -343.604635346  
2 -343.603461789  
3 -343.605139629  
4 -343.605176048  
5 -343.605208847  
6 -343.605253017  
7 -343.605292431  
8 -343.605327403  
9 -343.605335701  
10 -343.605337167  
11 -343.605337249  
12 -343.605337263  
13 -343.605337263  
14 -343.605337263  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.11121 0.17049161390
b 3.25497 0.10857411229
c 2.24460 0.07487179681

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 41.6015 4.3129
2 A 232.8218 2.2075
3 A 246.4892 1.2469
4 A 316.9805 21.7092
5 A 334.2473 64.5852
6 A 404.2666 13.3088
7 A 498.6875 15.1553
8 A 597.8282 49.9619
9 A 648.6932 46.2909
10 A 745.9936 62.7779
11 A 809.0903 28.1047
12 A 940.2530 0.9565
13 A 1060.7334 49.7245
14 A 1115.5021 28.9070
15 A 1162.5546 247.0946
16 A 1204.2924 55.2104
17 A 1291.6171 29.0821
18 A 1367.8435 98.5983
19 A 1375.0122 13.9246
20 A 1429.2520 9.2505
21 A 1471.6432 18.9342
22 A 1523.1107 10.0537
23 A 1528.9122 1.4991
24 A 1830.0415 260.1838
25 A 3021.8950 27.6198
26 A 3063.2479 14.1448
27 A 3138.4608 22.4820
28 A 3148.5862 15.5115
29 A 3661.3047 72.3917
30 A 3679.9017 52.2868
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.