WebMO Job Summary

147310: C9H11 1-propylbenzyl radical Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C9H11(2)
Symmetry CS
Basis 6-31G(d)
UB3LYP Energy -349.546627156 Hartree
ZPE 0.171890 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -349.366037 Hartree
Enthalpy -349.365093 Hartree
Free Energy -349.409979 Hartree
Cv 32.948 cal/mol-K
Entropy 94.470 cal/mol-K
Dipole Moment 0.4042 Debye
Server class (148204)
CPU time 509.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.546627156  
1 -349.546627156  
2 -349.546627156  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.78594 0.15964177458
b 0.85083 0.02838063391
c 0.72891 0.02431382046

Partial Charges

Atom Symbol Charge
1 C -0.291303  
2 C -0.185246  
3 C 0.196396  
4 C -0.187153  
5 C -0.129730  
6 C -0.134428  
7 C -0.126552  
8 C -0.192130  
9 H 0.125150  
10 H 0.127163  
11 H 0.127013  
12 H 0.127409  
13 H 0.123628  
14 H 0.125457  
15 C -0.450474  
16 H 0.144744  
17 H 0.148593  
18 H 0.148593  
19 H 0.151435  
20 H 0.151435  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 19.16 (19.9562) 0.0655
2 A" 105.33 (109.7205) 0.7785
3 A' 136.06 (141.7304) 0.0127
4 A" 207.80 (216.4572) 0.2654
5 A" 261.33 (272.2222) 0.0067
6 A' 301.23 (313.7777) 0.5713
7 A' 391.90 (408.2330) 0.3813
8 A" 396.17 (412.6796) 0.6730
9 A" 460.44 (479.6236) 8.5040
10 A' 579.35 (603.4876) 0.2250
11 A" 585.25 (609.6329) 8.0574
12 A' 602.38 (627.4776) 0.0816
13 A" 663.84 (691.4963) 20.1678
14 A" 732.62 (763.1424) 37.9612
15 A" 764.87 (796.7406) 1.4235
16 A" 799.69 (833.0123) 0.2146
17 A' 801.61 (835.0129) 2.6110
18 A" 856.46 (892.1440) 3.5492
19 A' 907.24 (945.0467) 2.0998
20 A" 919.38 (957.6835) 0.0323
21 A" 943.51 (982.8269) 0.0024
22 A' 957.72 (997.6225) 0.6445
23 A' 1005.51 (1047.4012) 2.4929
24 A' 1027.53 (1070.3396) 1.0556
25 A" 1039.87 (1083.1984) 0.9268
26 A' 1055.25 (1099.2213) 2.2011
27 A' 1106.05 (1152.1305) 3.7041
28 A' 1139.36 (1186.8382) 0.3044
29 A' 1153.16 (1201.2058) 0.0111
30 A' 1207.33 (1257.6403) 0.0989
31 A" 1239.21 (1290.8466) 0.0049
32 A' 1276.65 (1329.8437) 10.1956
33 A' 1303.56 (1357.8768) 15.2091
34 A' 1311.67 (1366.3193) 0.0742
35 A' 1383.12 (1440.7538) 1.5444
36 A' 1391.52 (1449.5014) 1.5596
37 A' 1441.05 (1501.0892) 3.4590
38 A' 1443.79 (1503.9531) 3.2636
39 A' 1464.70 (1525.7277) 6.9095
40 A" 1467.89 (1529.0504) 5.4183
41 A' 1474.45 (1535.8840) 4.1106
42 A' 1535.14 (1599.1051) 1.9081
43 A' 1556.81 (1621.6799) 0.6511
44 A' 2867.17 (2986.6390) 19.4165
45 A" 2881.61 (3001.6818) 24.1115
46 A' 2925.91 (3047.8243) 37.0487
47 A" 2987.60 (3112.0802) 37.6004
48 A' 2995.53 (3120.3465) 32.9936
49 A' 3036.49 (3163.0133) 12.2933
50 A' 3047.71 (3174.6937) 9.8202
51 A' 3053.72 (3180.9632) 0.7490
52 A' 3064.08 (3191.7522) 28.2748
53 A' 3074.43 (3202.5323) 36.8000
54 A' 3081.73 (3210.1308) 15.3549
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870