WebMO Job Summary

672908: C6H4Cl UW-Bootcamp 4-chlorophenyl radical, 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
Stoichiometry C6H4Cl(2)
Symmetry C2V
Basis 6-311+G(2d,p)
UB3LYP Energy -691.252356962 Hartree
ZPE 0.077591 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.169290 Hartree
Enthalpy -691.168346 Hartree
Free Energy -691.204479 Hartree
Cv 20.661 cal/mol-K
Entropy 76.047 cal/mol-K
Dipole Moment 0.9224 Debye
Server batch (686245)
CPU time 2246.2 sec

Geometry Sequence Energies

Step Energy  
0 -691.242674449  
1 -691.252086524  
2 -691.252342434  
3 -691.252356962  
4 -691.252356962  
5 -691.252356962  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.62767 0.18771886516
b 1.64441 0.05485161338
c 1.27257 0.04244836606

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 198.9604 0.2240
2 B2 297.2220 0.2458
3 A2 407.0464 0.0000
4 A1 417.5092 2.7518
5 B1 465.2574 20.1746
6 B2 610.9665 0.1079
7 B1 688.2527 0.9168
8 A1 702.1647 31.2128
9 B1 796.4895 60.3505
10 A2 798.9056 0.0000
11 B1 943.7524 0.8969
12 A2 955.7656 0.0000
13 A1 995.3699 4.9774
14 A1 1047.5981 13.0927
15 A1 1086.4916 44.3281
16 B2 1101.9000 4.3762
17 A1 1176.5323 0.9645
18 B2 1290.7971 0.4541
19 B2 1314.0031 0.9061
20 B2 1383.7609 4.8181
21 A1 1475.8761 20.6361
22 A1 1559.8056 26.5808
23 B2 1615.1912 0.0001
24 A1 3172.1546 0.8652
25 B2 3172.1662 1.3383
26 B2 3191.7529 2.5577
27 A1 3192.6818 0.0513
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950