WebMO Job Summary

513584: C7H5O3Cl mcPBA syn syn conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H5ClO3
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -955.541297443 Hartree
ZPE 0.109163 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -955.422623 Hartree
Enthalpy -955.421679 Hartree
Free Energy -955.468214 Hartree
Cv 35.064 cal/mol-K
Entropy 97.941 cal/mol-K
Dipole Moment 2.4412 Debye
Server batch (526624)
CPU time 1510.1 sec

Geometry Sequence Energies

Step Energy  
0 -955.539442961  
1 -955.541143962  
2 -955.541246678  
3 -955.541294300  
4 -955.541297443  
5 -955.541297443  
6 -955.541297443  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.22287 0.07414696203
b 0.49041 0.01635831679
c 0.40177 0.01340160465

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 40.1713 0.2550
2 A" 111.3760 0.0251
3 A' 130.0486 0.8773
4 A" 192.8074 0.0053
5 A" 217.3307 0.4629
6 A' 255.8105 2.2679
7 A' 360.6538 1.3327
8 A' 390.5895 28.6983
9 A' 416.1690 13.7289
10 A" 421.2400 39.5083
11 A" 453.5347 33.4161
12 A' 505.8630 3.3722
13 A" 522.6953 25.8475
14 A' 673.3203 2.3558
15 A" 682.3690 1.0273
16 A" 738.9481 67.2071
17 A' 762.7268 60.0875
18 A" 812.0522 11.6913
19 A' 912.5977 45.1833
20 A" 925.2132 5.0188
21 A" 938.5198 2.8294
22 A' 954.5981 4.6484
23 A" 990.8884 0.1534
24 A' 1016.5384 1.3314
25 A' 1109.1982 21.6890
26 A' 1127.1493 5.1820
27 A' 1140.1487 14.6944
28 A' 1205.9048 5.7746
29 A' 1294.7928 341.7072
30 A' 1320.8736 13.6445
31 A' 1361.6228 3.2501
32 A' 1469.1141 66.7133
33 A' 1520.3020 36.2905
34 A' 1530.1498 173.7584
35 A' 1629.0081 28.8757
36 A' 1650.5086 3.0535
37 A' 1790.4019 165.5816
38 A' 3206.4210 6.0490
39 A' 3227.6029 2.4451
40 A' 3238.1395 1.0622
41 A' 3244.1491 2.4520
42 A' 3425.6596 57.5022
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER.