WebMO Job Summary

199662: C7H15ON N,N-diethylpropamide C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H15NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -405.902280616 Hartree
ZPE 0.215093 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -405.675796 Hartree
Enthalpy -405.674852 Hartree
Free Energy -405.724585 Hartree
Cv 40.428 cal/mol-K
Entropy 104.673 cal/mol-K
Dipole Moment 3.7635 Debye
Server class (200712)
CPU time 15619.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -405.883116261  
1 -405.884123081  
2 -405.885253361  
3 -405.888158401  
4 -405.706249908  
5 -405.885111179  
6 -405.889578528  
7 -405.892446727  
8 -405.895154225  
9 -405.897010232  
10 -405.898344571  
11 -405.900067291  
12 -405.900715550  
13 -405.901023597  
14 -405.901162009  
15 -405.901296388  
16 -405.901459229  
17 -405.901528930  
18 -405.901580001  
19 -405.901612917  
20 -405.901666816  
21 -405.901741746  
22 -405.901864725  
23 -405.902022650  
24 -405.902176119  
25 -405.902235910  
26 -405.902243431  
27 -405.902272637  
28 -405.902279360  
29 -405.902280001  
30 -405.902280490  
31 -405.902280599  
32 -405.902280616  
33 -405.902280616  
34 -405.902280616  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.06092 0.06874489151
b 1.16348 0.03880951535
c 0.84300 0.02811945323

Partial Charges

Atom Symbol Charge
1 C -0.543128  
2 C -0.055078  
3 C 0.386159  
4 N 0.033532  
5 C -0.123956  
6 C -0.368835  
7 H 0.113102  
8 H 0.101019  
9 H 0.152065  
10 H 0.128161  
11 H 0.091829  
12 C -0.211112  
13 C -0.375945  
14 H 0.120214  
15 H 0.121676  
16 H 0.121078  
17 H 0.109095  
18 H 0.115547  
19 O -0.518980  
20 H 0.117244  
21 H 0.111775  
22 H 0.109392  
23 H 0.136553  
24 H 0.128594  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 40.2403 0.3122
2 A 63.6360 1.2236
3 A 101.4225 0.6841
4 A 114.9472 2.4465
5 A 133.5035 0.0221
6 A 193.7917 0.6021
7 A 216.2603 0.4687
8 A 229.0222 0.4960
9 A 253.3466 1.6979
10 A 316.3939 5.4373
11 A 358.0679 4.8852
12 A 406.2141 5.0527
13 A 429.1245 2.6539
14 A 505.2934 4.6550
15 A 580.9340 6.0233
16 A 610.2712 3.7438
17 A 727.4181 1.0608
18 A 779.6158 3.1822
19 A 790.5063 6.0639
20 A 828.1258 6.8969
21 A 893.1636 6.4385
22 A 943.5905 4.1557
23 A 1001.9879 1.4242
24 A 1028.9306 2.1403
25 A 1082.2342 6.3008
26 A 1087.4126 26.4397
27 A 1100.4032 0.2556
28 A 1106.8020 12.8727
29 A 1118.7078 12.2346
30 A 1163.4775 57.6741
31 A 1248.6901 23.1786
32 A 1285.8769 93.2540
33 A 1298.9757 22.1289
34 A 1343.2751 8.3709
35 A 1366.3217 10.8981
36 A 1385.5925 12.7695
37 A 1403.1148 25.0685
38 A 1407.5541 17.3366
39 A 1413.3601 22.1425
40 A 1418.2691 4.2596
41 A 1450.4160 105.5479
42 A 1468.3672 12.6366
43 A 1481.9485 18.4326
44 A 1489.1658 3.1268
45 A 1490.3530 7.9116
46 A 1492.5605 13.7725
47 A 1498.9980 0.7481
48 A 1501.6270 14.5037
49 A 1509.7798 4.5831
50 A 1516.0662 13.6174
51 A 1697.4700 302.2149
52 A 3016.0082 21.3798
53 A 3018.4949 27.3947
54 A 3028.2990 14.7538
55 A 3031.9725 34.1781
56 A 3039.6854 36.3052
57 A 3041.9077 37.1571
58 A 3048.6456 10.4350
59 A 3079.3416 6.6279
60 A 3089.2337 34.8982
61 A 3093.4323 37.8141
62 A 3095.8060 10.3644
63 A 3100.5510 22.6826
64 A 3117.0727 20.4370
65 A 3119.3401 16.6566
66 A 3122.3861 31.9673
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD