WebMO Job Summary

146444: C10H14 tert-butyl benzene Cs, 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 C10H14
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -389.616394754 Hartree
ZPE 0.211902 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -389.394661 Hartree
Enthalpy -389.393717 Hartree
Free Energy -389.438998 Hartree
Cv 39.305 cal/mol-K
Entropy 95.302 cal/mol-K
Dipole Moment 0.4127 Debye
Server class (147429)
CPU time 3767.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -389.616393712  
1 -389.616394754  
2 -389.616394754  
3 -389.616394754  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.56097 0.08542476409
b 0.94605 0.03155683123
c 0.81522 0.02719281217

Partial Charges

Atom Symbol Charge
1 C 0.483032  
2 C 0.814355  
3 C -0.131605  
4 C -0.263875  
5 C -0.055529  
6 C -0.334512  
7 C -0.574086  
8 H 0.089497  
9 H 0.080875  
10 H 0.080377  
11 H 0.080950  
12 H 0.080161  
13 C -0.455189  
14 H 0.117792  
15 H 0.121059  
16 H 0.115878  
17 C -0.455189  
18 H 0.121059  
19 H 0.117792  
20 H 0.115878  
21 C -0.521163  
22 H 0.123775  
23 H 0.123775  
24 H 0.124895  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 47.8472 0.0139
2 A" 127.3427 0.5621
3 A' 226.8606 0.1150
4 A" 228.0839 0.0001
5 A' 270.1631 0.0305
6 A" 315.8237 0.1291
7 A' 316.4470 0.0456
8 A" 323.0777 0.0275
9 A' 347.0136 0.0304
10 A" 391.5444 0.0263
11 A" 415.6468 0.0013
12 A' 460.5841 0.3294
13 A' 537.6328 0.3697
14 A" 554.9889 14.0175
15 A' 638.1603 0.0009
16 A" 713.0007 45.7467
17 A' 713.5226 0.3103
18 A" 777.5936 23.2100
19 A' 840.0969 2.0561
20 A" 852.9331 0.0133
21 A" 918.8488 0.1637
22 A" 931.9085 1.7499
23 A' 937.5403 0.4533
24 A" 963.7680 0.0895
25 A" 978.6054 0.0119
26 A" 995.8731 0.0634
27 A' 1020.2467 0.0005
28 A' 1040.1573 0.7614
29 A" 1050.2528 0.0119
30 A' 1052.1638 9.2068
31 A' 1108.5458 4.9307
32 A' 1132.5495 4.6561
33 A' 1184.3229 0.0155
34 A' 1215.7191 0.2908
35 A" 1221.5669 3.4003
36 A' 1223.9809 1.0144
37 A' 1282.3554 16.0378
38 A' 1319.8800 1.1519
39 A' 1363.9591 0.1288
40 A" 1400.3157 7.6187
41 A' 1402.5769 9.6651
42 A' 1432.2634 3.5942
43 A' 1478.4633 6.5567
44 A" 1483.4803 0.0066
45 A" 1488.1937 0.0906
46 A' 1492.5010 1.5192
47 A' 1504.6822 7.8597
48 A" 1508.8867 7.5524
49 A' 1521.4737 7.7679
50 A' 1534.3040 18.8072
51 A' 1618.3736 1.3583
52 A' 1640.8869 8.8005
53 A" 3019.8800 28.9763
54 A' 3020.7840 26.1663
55 A' 3028.3700 26.5590
56 A" 3079.2634 5.8349
57 A' 3080.0234 4.7925
58 A' 3087.8393 86.5518
59 A" 3088.0199 20.9444
60 A" 3093.6306 16.8882
61 A' 3096.2148 42.6350
62 A' 3155.6203 2.5982
63 A' 3162.9647 3.8436
64 A' 3173.6332 27.4537
65 A' 3183.4749 20.8594
66 A' 3197.6808 8.2038
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER