WebMO Job Summary

124985: Chlorobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H5Cl
Symmetry C2V
Basis 6-311+G(2d,p)
RM062X Energy -691.809668074 Hartree
ZPE 0.091655 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.712576 Hartree
Enthalpy -691.711632 Hartree
Free Energy -691.747090 Hartree
Cv 20.713 cal/mol-K
Entropy 74.629 cal/mol-K
Dipole Moment 1.8271 Debye
Server batch (127424)
CPU time 1809.2 sec

Geometry Sequence Energies

Step Energy  
0 -691.795490999  
1 -691.809589032  
2 -691.809663084  
3 -691.809668074  
4 -691.809668074  
5 -691.809668074  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.73430 0.19127565911
b 1.57950 0.05268644884
c 1.23839 0.04130824399

Partial Charges

Atom Symbol Charge
1 C -0.243715  
2 C -0.100881  
3 C -0.243715  
4 C -0.513070  
5 C 0.966777  
6 C -0.513070  
7 H 0.154993  
8 Cl -0.049452  
9 H 0.154993  
10 H 0.130070  
11 H 0.127001  
12 H 0.130070  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 191.8978 0.1915
2 B2 298.0433 0.0919
3 A2 420.7996 0.0000
4 A1 423.5567 3.2167
5 B1 489.2217 8.5688
6 B2 627.3010 0.2064
7 B1 717.5297 33.3271
8 A1 723.6506 23.7737
9 B1 772.3487 51.7518
10 A2 860.1286 0.0000
11 B1 941.7297 3.6509
12 A2 997.2291 0.0000
13 B1 1018.1913 0.2744
14 A1 1023.7772 7.7512
15 A1 1059.5531 11.2121
16 B2 1108.6254 5.0163
17 A1 1128.5947 44.1514
18 B2 1180.1549 0.0012
19 A1 1202.1231 0.0485
20 B2 1317.1347 0.0800
21 B2 1348.4286 0.4043
22 B2 1496.1201 6.3933
23 A1 1528.2179 45.3721
24 A1 1662.6431 27.3691
25 B2 1666.1139 2.0427
26 A1 3187.3624 0.0163
27 B2 3195.7279 4.2311
28 A1 3207.3803 4.5421
29 B2 3218.2209 0.4486
30 A1 3219.9310 0.6706
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DESK: A WASTEBASKET WITH DRAWERS.