WebMO Job Summary

379201: C4H7O2Cl (S)-3-chlorobutyric acid, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H7ClO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -767.306516882 Hartree
ZPE 0.110695 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -767.187977 Hartree
Enthalpy -767.187033 Hartree
Free Energy -767.229355 Hartree
Cv 27.052 cal/mol-K
Entropy 89.075 cal/mol-K
Dipole Moment 2.7222 Debye
Server batch (390385)
CPU time 3017 sec

Geometry Sequence Energies

Step Energy  
0 -767.256371528  
1 -767.291897128  
2 -767.288098006  
3 -767.302141210  
4 -767.304370914  
5 -767.301318135  
6 -767.305002301  
7 -767.305686589  
8 -767.305699105  
9 -767.306393270  
10 -767.306481438  
11 -767.306506802  
12 -767.306515042  
13 -767.306516963  
14 -767.306516930  
15 -767.306516882  
16 -767.306516882  
17 -767.306516882  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.35510 0.11191408958
b 1.30486 0.04352544453
c 1.13789 0.03795592483

Partial Charges

Atom Symbol Charge
1 C -0.440638  
2 C -0.195468  
3 C -0.343708  
4 C 0.590649  
5 O -0.562822  
6 H 0.412335  
7 O -0.454287  
8 H 0.186327  
9 H 0.193114  
10 Cl -0.097541  
11 H 0.213817  
12 H 0.175679  
13 H 0.167105  
14 H 0.155437  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 41.4261 1.8253
2 A 79.9318 1.1901
3 A 157.5648 1.1428
4 A 254.9993 0.0932
5 A 304.2896 0.6322
6 A 328.6753 2.7462
7 A 406.3409 8.8651
8 A 454.7800 13.9407
9 A 533.9825 13.4588
10 A 613.9835 48.5199
11 A 651.7088 74.1319
12 A 710.1031 59.0117
13 A 881.8566 10.9846
14 A 924.6614 5.1757
15 A 946.1006 9.2988
16 A 1048.7553 21.8837
17 A 1107.9044 34.9106
18 A 1149.2250 18.4409
19 A 1184.5700 190.8136
20 A 1230.6701 48.7533
21 A 1308.8248 7.5075
22 A 1324.5989 32.9991
23 A 1366.7742 16.9085
24 A 1439.4111 64.1626
25 A 1442.6620 4.0771
26 A 1483.6282 13.5313
27 A 1515.9068 6.4294
28 A 1527.1398 3.3828
29 A 1851.2162 248.2860
30 A 3040.4996 4.7067
31 A 3054.4407 19.4161
32 A 3119.6877 11.8532
33 A 3126.4119 1.3754
34 A 3141.9516 8.2500
35 A 3153.6033 15.9384
36 A 3681.1044 48.9887
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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