WebMO Job Summary

385178: C7H16O2 3,3-dimethyl-2,4-pentanediol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H16O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -426.809318242 Hartree
ZPE 0.226702 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -426.570895 Hartree
Enthalpy -426.569950 Hartree
Free Energy -426.618395 Hartree
Cv 44.198 cal/mol-K
Entropy 101.960 cal/mol-K
Dipole Moment 2.2556 Debye
Server batch (396363)
CPU time 2024.4 sec

Geometry Sequence Energies

Step Energy  
0 -426.779644584  
1 -426.803986179  
2 -426.807027976  
3 -426.808408035  
4 -426.808947789  
5 -426.809015346  
6 -426.809280362  
7 -426.809309599  
8 -426.809313615  
9 -426.809317814  
10 -426.809318242  
11 -426.809318242  
12 -426.809318242  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.14913 0.07168726039
b 1.22604 0.04089629233
c 1.07351 0.03580843918

Partial Charges

Atom Symbol Charge
1 C -0.455669  
2 C 0.123710  
3 C 0.092448  
4 C 0.129575  
5 C -0.477253  
6 H 0.134429  
7 H 0.166851  
8 H 0.136872  
9 O -0.631240  
10 H 0.389192  
11 H 0.107634  
12 C -0.470634  
13 H 0.165162  
14 H 0.151378  
15 H 0.136320  
16 C -0.474069  
17 H 0.173351  
18 H 0.142168  
19 H 0.132183  
20 O -0.633596  
21 H 0.392514  
22 H 0.110845  
23 H 0.144519  
24 H 0.160314  
25 H 0.152996  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 75.2189 1.4205
2 A 87.5349 3.9056
3 A 191.9174 2.4996
4 A 192.9513 2.6939
5 A 231.0322 1.7230
6 A 237.2690 2.2398
7 A 249.9742 27.2033
8 A 254.1308 23.8609
9 A 286.3141 77.0891
10 A 298.8692 62.3193
11 A 306.9617 6.0897
12 A 334.6706 2.0063
13 A 343.0537 7.3769
14 A 366.5641 13.0273
15 A 408.8109 7.5021
16 A 475.8104 3.8794
17 A 493.0566 4.1675
18 A 507.8778 3.8672
19 A 624.2215 13.6148
20 A 710.0139 1.7628
21 A 828.6668 2.4359
22 A 903.5684 3.0923
23 A 932.9151 35.1425
24 A 950.3186 12.2836
25 A 960.3255 1.9799
26 A 1018.2118 3.7402
27 A 1026.9598 13.7688
28 A 1051.5928 35.6360
29 A 1072.7324 7.5120
30 A 1103.7322 7.9509
31 A 1128.3274 31.4834
32 A 1146.5710 92.8328
33 A 1189.6661 16.8038
34 A 1232.2378 8.1127
35 A 1263.2512 0.5295
36 A 1298.6058 26.8699
37 A 1306.9987 49.7983
38 A 1384.8178 24.3384
39 A 1406.6589 9.5439
40 A 1416.9791 0.1512
41 A 1422.2925 5.8894
42 A 1429.0664 0.6538
43 A 1439.0246 20.6845
44 A 1448.3357 13.1356
45 A 1456.1425 11.7521
46 A 1515.4689 2.1149
47 A 1517.4942 2.7281
48 A 1523.1194 3.1303
49 A 1525.8762 6.0473
50 A 1528.9415 5.5321
51 A 1540.9805 2.6954
52 A 1544.2092 3.9809
53 A 1547.4847 8.7176
54 A 2983.9594 45.8224
55 A 2995.5513 55.9450
56 A 3043.1886 23.8026
57 A 3051.7663 31.1641
58 A 3061.2021 9.5600
59 A 3071.1708 16.4461
60 A 3097.5961 41.8894
61 A 3112.8789 30.7366
62 A 3124.3016 31.7390
63 A 3136.1042 25.0922
64 A 3138.4946 34.9959
65 A 3143.7803 5.5205
66 A 3149.3505 19.4078
67 A 3150.1935 19.8365
68 A 3749.5619 10.2118
69 A 3763.7300 7.5611
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES"