WebMO Job Summary

228775: propylbenzoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -538.904368331  
1 -538.923576897  
2 -538.925079933  
3 -538.925247915  
4 -538.925260984  
5 -538.925262167  
6 -538.925262167  
7 -538.925262167  
Animation speed  
Loop  
Stoichiometry C10H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -538.925262167 Hartree
ZPE 0.199242 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -538.714421 Hartree
Enthalpy -538.713477 Hartree
Free Energy -538.765238 Hartree
Cv 42.392 cal/mol-K
Entropy 108.939 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 2.65349 0.08851089910
b 0.41167 0.01373183311
c 0.35876 0.01196694548
Dipole Moment
2.1610 Debye
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.9338 0.1667
2 A 58.2097 0.3140
3 A 68.0602 1.3013
4 A 80.2337 0.9045
5 A 135.7863 0.5218
6 A 206.3651 1.7673
7 A 210.5539 1.8513
8 A 220.0184 0.0071
9 A 290.2201 0.4599
10 A 342.3637 14.9222
11 A 413.8239 1.0994
12 A 414.5423 0.0010
13 A 453.6100 0.4810
14 A 530.9905 1.2162
15 A 634.0868 0.5444
16 A 689.4860 6.7398
17 A 698.8883 9.1674
18 A 722.3708 87.9210
19 A 763.8391 0.3882
20 A 820.1393 1.6722
21 A 849.6608 2.3067
22 A 863.6969 0.0343
23 A 897.0801 1.4696
24 A 925.9621 10.0893
25 A 958.4322 1.2659
26 A 984.1650 24.8468
27 A 993.8550 0.0637
28 A 1007.5603 0.0846
29 A 1021.5033 0.1461
30 A 1044.0801 5.2467
31 A 1047.3329 33.2355
32 A 1098.4264 45.0649
33 A 1130.6988 154.6318
34 A 1150.8376 37.9338
35 A 1184.3499 0.9058
36 A 1184.8582 0.4487
37 A 1198.3812 45.2238
38 A 1272.0841 0.5946
39 A 1279.6794 539.6585
40 A 1319.9300 0.1663
41 A 1334.8213 7.5096
42 A 1340.8369 20.2459
43 A 1352.2670 7.0268
44 A 1414.7922 8.9152
45 A 1423.5198 0.7086
46 A 1484.9938 14.3193
47 A 1495.3874 1.6735
48 A 1499.8791 7.9179
49 A 1504.3786 0.2145
50 A 1518.8076 11.2814
51 A 1527.1919 0.4337
52 A 1620.4003 5.8764
53 A 1640.3392 12.6235
54 A 1753.7232 270.6780
55 A 3023.9954 19.3005
56 A 3028.4518 13.9173
57 A 3044.9230 35.6337
58 A 3052.9144 0.4595
59 A 3078.6488 5.1696
60 A 3092.9741 30.4717
61 A 3094.4741 62.2713
62 A 3163.9010 0.1756
63 A 3175.3010 11.4066
64 A 3185.3408 15.6213
65 A 3200.1545 5.2109
66 A 3206.6051 2.9827
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS.
Server chem344 (942517)
CPU time 15627.4 sec