WebMO Job Summary

146419: C6H4FCl chlorofluorobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H4ClF
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -791.212571786 Hartree
ZPE 0.082461 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -791.123799 Hartree
Enthalpy -791.122855 Hartree
Free Energy -791.160536 Hartree
Cv 23.967 cal/mol-K
Entropy 79.307 cal/mol-K
Dipole Moment 0.1533 Debye
Server class (147404)
CPU time 989.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -791.193262104  
1 -791.211754645  
2 -791.212522492  
3 -791.212571786  
4 -791.212571786  
5 -791.212571786  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.69041 0.18981164630
b 0.94985 0.03168358558
c 0.81398 0.02715145022

Partial Charges

Atom Symbol Charge
1 C -0.674264  
2 C 1.182358  
3 C -0.674264  
4 C 0.027163  
5 C 0.048850  
6 C 0.027163  
7 H 0.107869  
8 F -0.340840  
9 H 0.107869  
10 H 0.120793  
11 Cl -0.053488  
12 H 0.120793  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 126.0155 0.8984
2 B2 262.4384 1.2981
3 B1 335.2464 0.9908
4 A1 376.1138 0.2323
5 B2 423.7999 1.7822
6 A2 429.5004 0.0000
7 B1 513.7976 18.8877
8 A1 635.4329 51.8466
9 B2 645.1736 0.0291
10 B1 720.0794 0.3204
11 A2 815.6721 0.0000
12 A1 834.2384 3.2672
13 B1 848.3920 64.6941
14 B1 953.3753 0.0022
15 A2 962.6173 0.0000
16 A1 1032.5152 10.9109
17 A1 1097.3158 56.2172
18 B2 1114.6620 7.6228
19 A1 1176.0909 11.6951
20 A1 1243.4838 122.9900
21 B2 1310.4759 0.0036
22 B2 1317.5001 1.6721
23 B2 1431.0045 0.9398
24 A1 1523.8465 163.5870
25 A1 1628.8109 12.0972
26 B2 1632.2848 2.3087
27 A1 3194.6046 2.1689
28 B2 3196.0284 0.0783
29 B2 3207.2512 0.4186
30 A1 3208.3911 0.5518
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE