WebMO Job Summary

513789: 4-methoxybenzaldehyde dimethyl acetal C10H14O3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H14O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -615.126393916 Hartree
ZPE 0.227509 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -614.885365 Hartree
Enthalpy -614.884420 Hartree
Free Energy -614.939998 Hartree
Cv 48.943 cal/mol-K
Entropy 116.974 cal/mol-K
Dipole Moment 2.6168 Debye
Server batch (526829)
CPU time 9542.7 sec

Geometry Sequence Energies

Step Energy  
0 -615.095732651  
1 -615.120193482  
2 -615.121524353  
3 -615.121773043  
4 -615.121961775  
5 -615.122040277  
6 -615.122091201  
7 -615.123202354  
8 -615.122763137  
9 -615.124424549  
10 -615.125190795  
11 -615.126190939  
12 -615.126316339  
13 -615.126370945  
14 -615.126388986  
15 -615.126391685  
16 -615.126393394  
17 -615.126393778  
18 -615.126393916  
19 -615.126393916  
20 -615.126393916  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.87435 0.06252158618
b 0.36978 0.01233453311
c 0.35628 0.01188422158

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.1435 0.0704
2 A 58.9368 1.2126
3 A 91.8926 3.0589
4 A 97.2828 3.8236
5 A 111.8565 1.2229
6 A 146.1367 0.7231
7 A 177.7249 1.0420
8 A 191.3116 3.9940
9 A 219.3417 1.7322
10 A 247.6835 8.7413
11 A 261.1269 0.8783
12 A 304.2319 1.3682
13 A 319.0525 5.9898
14 A 372.6998 2.9003
15 A 423.4898 0.2845
16 A 459.4377 0.6519
17 A 477.6899 0.3840
18 A 559.1371 11.1438
19 A 571.0788 4.6913
20 A 611.4114 20.0010
21 A 652.0834 2.4291
22 A 737.4883 0.5862
23 A 795.0366 0.5693
24 A 823.4179 14.8016
25 A 847.9493 46.9527
26 A 878.3020 20.4370
27 A 936.2216 2.8651
28 A 963.1255 0.4214
29 A 990.8288 76.9783
30 A 1021.9013 24.0887
31 A 1033.8961 4.4281
32 A 1079.4734 55.4912
33 A 1124.0334 228.5784
34 A 1142.3185 25.0149
35 A 1149.8387 159.2611
36 A 1184.9961 6.7095
37 A 1185.2305 0.6012
38 A 1192.1960 1.6901
39 A 1205.1449 59.2704
40 A 1218.0908 16.4252
41 A 1219.0790 19.8249
42 A 1238.1588 12.5976
43 A 1247.7991 92.1778
44 A 1295.3358 283.0872
45 A 1338.0575 15.7475
46 A 1360.3766 16.6685
47 A 1391.1021 37.0718
48 A 1420.1538 120.5202
49 A 1471.4368 4.5623
50 A 1496.1886 2.5750
51 A 1499.6006 11.0811
52 A 1502.1181 1.6536
53 A 1512.1393 4.2547
54 A 1515.8058 1.2602
55 A 1520.7561 5.2509
56 A 1534.9417 38.7050
57 A 1540.7875 3.2739
58 A 1541.8145 8.9725
59 A 1566.6807 62.7759
60 A 1638.5688 17.5111
61 A 1676.1415 89.6995
62 A 2910.7571 59.3223
63 A 2997.2450 57.4489
64 A 3008.6559 78.6470
65 A 3024.0984 56.5802
66 A 3056.7766 51.9827
67 A 3082.5192 44.4172
68 A 3097.9111 43.4210
69 A 3139.5053 33.2054
70 A 3149.0571 28.5452
71 A 3156.4538 28.2059
72 A 3175.9920 14.9886
73 A 3205.3718 4.6653
74 A 3220.1226 8.1697
75 A 3225.0555 11.8296
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft