WebMO Job Summary

567377: 7. O-to-methyl DEET (C12H17ON), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C12H17NO
Symmetry C1
Basis CC-pVTZ
RM062X Energy -597.458991662 Hartree
ZPE 0.269814 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -597.174410 Hartree
Enthalpy -597.173466 Hartree
Free Energy -597.231993 Hartree
Cv 54.179 cal/mol-K
Entropy 123.180 cal/mol-K
Dipole Moment 3.4733 Debye
Server chem344 (2213803)
CPU time 255870.8 sec

Geometry Sequence Energies

Step Energy  
0 -597.457146054  
1 -597.458771231  
2 -597.458541642  
3 -597.458883811  
4 -597.458933248  
5 -597.458947569  
6 -597.458969131  
7 -597.458962712  
8 -597.458956433  
9 -597.458952202  
10 -597.458926234  
11 -597.458956326  
12 -597.458955194  
13 -597.458954567  
14 -597.458958522  
15 -597.458978355  
16 -597.458964775  
17 -597.453531418  
18 -597.458968422  
19 -597.458982938  
20 -597.458962314  
21 -597.458992738  
22 -597.458991155  
23 -597.458991734  
24 -597.458991662  
25 -597.458991662  
26 -597.458991662  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.25109 0.04173187039
b 0.38933 0.01298665092
c 0.37762 0.01259604736

Partial Charges

Atom Symbol Charge
1 C -0.369662  
2 C 0.098376  
3 C -0.126527  
4 C -0.086004  
5 C -0.150576  
6 C 0.047011  
7 C -0.138291  
8 H 0.133193  
9 C 0.146738  
10 N -0.074024  
11 C -0.204300  
12 C -0.334178  
13 H 0.104652  
14 H 0.149270  
15 H 0.109587  
16 H 0.157040  
17 H 0.129437  
18 C -0.268480  
19 C -0.318458  
20 H 0.116859  
21 H 0.124465  
22 H 0.126212  
23 H 0.174529  
24 H 0.144152  
25 O -0.385661  
26 H 0.135749  
27 H 0.100007  
28 H 0.104176  
29 H 0.112863  
30 H 0.126482  
31 H 0.115364  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 32.2380 1.0580
2 A 53.5078 0.1134
3 A 59.4667 1.0147
4 A 73.3879 0.0873
5 A 87.5304 1.6218
6 A 112.0463 2.2128
7 A 143.8223 0.4925
8 A 182.5885 0.4978
9 A 208.4640 0.4731
10 A 212.9839 2.5249
11 A 225.8993 0.4745
12 A 281.5069 0.4908
13 A 316.2933 2.7701
14 A 358.8801 1.6301
15 A 367.5374 0.6261
16 A 392.7317 10.5829
17 A 446.2691 3.5029
18 A 472.1779 4.7581
19 A 521.9670 5.4695
20 A 530.7859 0.8801
21 A 597.7798 4.1888
22 A 649.4246 10.9328
23 A 709.6856 2.3102
24 A 735.0252 6.3148
25 A 777.9672 26.8338
26 A 798.5129 3.8040
27 A 802.3193 3.0554
28 A 822.0689 35.8328
29 A 852.1345 14.4815
30 A 933.9833 2.2629
31 A 935.8332 0.2134
32 A 964.7803 0.2686
33 A 967.7602 6.7016
34 A 1009.1534 1.8803
35 A 1024.8783 0.5927
36 A 1026.0046 0.5510
37 A 1049.5302 0.2581
38 A 1069.0707 6.8784
39 A 1101.7030 17.5677
40 A 1118.2369 9.2361
41 A 1123.2233 16.0311
42 A 1125.9478 5.9771
43 A 1135.8534 15.0042
44 A 1191.5660 0.0352
45 A 1201.6778 18.8661
46 A 1261.5975 23.1572
47 A 1274.1470 16.3075
48 A 1313.8068 5.9060
49 A 1324.5389 95.5299
50 A 1341.9835 1.0534
51 A 1354.6464 15.0967
52 A 1385.5445 60.8328
53 A 1402.5803 8.5596
54 A 1412.1520 0.2610
55 A 1416.2812 41.2420
56 A 1419.0113 12.0050
57 A 1453.9508 107.8810
58 A 1474.8336 72.1237
59 A 1486.1643 13.4835
60 A 1491.6250 7.8976
61 A 1491.9027 5.2574
62 A 1496.1277 3.0443
63 A 1500.7409 17.8874
64 A 1506.3058 7.2749
65 A 1510.1470 10.7127
66 A 1523.1040 66.1201
67 A 1539.5997 9.6089
68 A 1664.4018 11.7417
69 A 1686.0622 6.1856
70 A 1755.7531 279.4656
71 A 3050.1900 18.8404
72 A 3052.2870 10.4818
73 A 3058.5931 22.0201
74 A 3068.8871 22.7800
75 A 3077.1787 20.9045
76 A 3114.4367 9.4580
77 A 3119.3472 5.2299
78 A 3125.3874 12.6283
79 A 3131.8239 19.9914
80 A 3131.9049 25.1812
81 A 3134.9680 8.6288
82 A 3155.7997 10.6950
83 A 3162.3680 15.0492
84 A 3179.2710 3.5286
85 A 3183.2109 1.6348
86 A 3190.7029 6.5581
87 A 3206.9921 8.3365
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON