WebMO Job Summary

385215: C12H18 (S)-(1-ethyl-2-methylpropyl)-benzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C12H18
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -468.128995936 Hartree
ZPE 0.271591 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -467.844854 Hartree
Enthalpy -467.843910 Hartree
Free Energy -467.896089 Hartree
Cv 48.366 cal/mol-K
Entropy 109.819 cal/mol-K
Dipole Moment 0.2860 Debye
Server batch (396400)
CPU time 3213.4 sec

Geometry Sequence Energies

Step Energy  
0 -468.105781775  
1 -468.128242029  
2 -468.128770156  
3 -468.128890782  
4 -468.128957734  
5 -468.128985015  
6 -468.128993266  
7 -468.128995806  
8 -468.128995932  
9 -468.128995936  
10 -468.128995936  
11 -468.128995936  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.39351 0.04648249023
b 0.60845 0.02029570737
c 0.55503 0.01851380798

Partial Charges

Atom Symbol Charge
1 C -0.161661  
2 C 0.169844  
3 C -0.190083  
4 C -0.126938  
5 C -0.131579  
6 C -0.132599  
7 C -0.183268  
8 H 0.127104  
9 H 0.126431  
10 H 0.126181  
11 H 0.126490  
12 H 0.122429  
13 C -0.261293  
14 C -0.450686  
15 H 0.143800  
16 H 0.148313  
17 H 0.141875  
18 H 0.140259  
19 H 0.135338  
20 C -0.066571  
21 C -0.450129  
22 H 0.133968  
23 H 0.137570  
24 H 0.154834  
25 C -0.456167  
26 H 0.139282  
27 H 0.152041  
28 H 0.140062  
29 H 0.125990  
30 H 0.119165  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 43.7623 0.0022
2 A 67.0955 0.0238
3 A 94.1997 0.0206
4 A 101.2000 0.1076
5 A 166.5285 0.0407
6 A 213.9797 0.0599
7 A 248.6557 0.1661
8 A 259.1306 0.2417
9 A 270.1965 0.6090
10 A 280.6637 0.2086
11 A 303.5050 0.1449
12 A 331.7029 0.2278
13 A 380.5385 0.0052
14 A 420.2128 0.0248
15 A 451.4213 1.5907
16 A 506.2637 0.8331
17 A 554.4356 7.1045
18 A 634.5663 0.3150
19 A 648.2533 3.3747
20 A 718.0438 26.8986
21 A 718.9661 0.4969
22 A 776.8657 26.3899
23 A 828.8388 0.2935
24 A 853.3885 0.9630
25 A 861.1154 0.0192
26 A 910.2598 0.6971
27 A 924.6322 2.8094
28 A 941.0602 1.3756
29 A 967.4087 0.0081
30 A 969.3206 1.3596
31 A 978.0658 0.5500
32 A 993.4673 0.1346
33 A 1018.0081 0.5507
34 A 1054.7058 0.1441
35 A 1061.0879 2.8078
36 A 1069.7988 0.3396
37 A 1099.4399 2.0351
38 A 1120.5936 4.5408
39 A 1133.7989 4.2994
40 A 1176.2514 1.4971
41 A 1192.8077 0.0791
42 A 1213.2951 1.8159
43 A 1220.0632 0.4037
44 A 1232.6070 1.8241
45 A 1295.8257 1.2810
46 A 1303.3732 1.0822
47 A 1357.9423 1.9178
48 A 1361.0271 1.2481
49 A 1371.0155 1.3891
50 A 1375.1735 8.8867
51 A 1397.8849 2.3556
52 A 1419.2403 2.9498
53 A 1430.0509 7.7278
54 A 1442.2992 0.8612
55 A 1449.9567 7.2898
56 A 1500.4352 6.0484
57 A 1517.3521 0.5183
58 A 1521.4479 2.9356
59 A 1527.9118 2.6618
60 A 1529.4285 3.0973
61 A 1536.8011 3.9473
62 A 1542.2024 5.6119
63 A 1545.1864 12.5846
64 A 1546.1550 2.6367
65 A 1640.3060 1.6333
66 A 1663.0623 4.4509
67 A 3004.6641 16.6920
68 A 3031.5593 21.2371
69 A 3041.5106 28.1991
70 A 3045.3587 24.2133
71 A 3046.0370 48.7974
72 A 3049.6031 9.1438
73 A 3077.6138 18.4308
74 A 3102.9662 17.5215
75 A 3107.4584 43.5420
76 A 3108.9165 44.6587
77 A 3116.6230 22.4230
78 A 3118.0275 44.2334
79 A 3121.6949 65.0999
80 A 3173.6603 7.3977
81 A 3181.1133 0.1596
82 A 3191.3572 27.7143
83 A 3202.4600 42.6452
84 A 3209.8940 12.6426
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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