WebMO Job Summary

263712: N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C17H19NO3
Symmetry C1
Basis 6-31G(d)
RM062X Energy -939.283105013 Hartree
ZPE 0.333686 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -938.929200 Hartree
Enthalpy -938.928256 Hartree
Free Energy -939.000386 Hartree
Cv 75.758 cal/mol-K
Entropy 151.810 cal/mol-K
Dipole Moment 4.4334 Debye
Server batch (271256)
CPU time 19300.8 sec

Geometry Sequence Energies

Step Energy  
0 -939.282826204  
1 -939.283096554  
2 -939.283099808  
3 -939.283099180  
4 -939.283102164  
5 -939.283105599  
6 -939.283104132  
7 -939.283105492  
8 -939.283105013  
9 -939.283105013  
10 -939.283105013  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.37581 0.01253567226
b 0.28074 0.00936447841
c 0.18721 0.00624465343

Partial Charges

Atom Symbol Charge
1 C -0.234398  
2 O -0.571183  
3 C 0.274528  
4 C 0.283037  
5 C 0.063716  
6 C -0.208100  
7 C -0.180653  
8 C -0.192904  
9 H 0.166211  
10 H 0.164607  
11 H 0.196818  
12 C -0.242479  
13 N -0.520976  
14 C 0.195397  
15 C -0.146438  
16 C -0.212759  
17 C 0.124531  
18 C -0.213861  
19 C -0.144631  
20 H 0.169927  
21 H 0.158820  
22 C -0.547014  
23 H 0.185092  
24 H 0.175500  
25 H 0.172142  
26 H 0.161339  
27 H 0.173814  
28 C 0.579465  
29 C -0.561847  
30 H 0.184214  
31 H 0.199057  
32 H 0.189892  
33 O -0.523933  
34 H 0.193645  
35 H 0.212839  
36 O -0.678995  
37 H 0.444205  
38 H 0.180966  
39 H 0.165887  
40 H 0.164519  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 20.0290 0.3828
2 A 26.4913 0.2731
3 A 44.3254 1.5620
4 A 49.0207 1.7493
5 A 64.2647 1.8111
6 A 72.4345 0.2762
7 A 86.8571 3.2995
8 A 90.9764 1.3379
9 A 122.4597 3.5863
10 A 141.2943 0.1933
11 A 159.3857 2.0402
12 A 170.8373 0.4974
13 A 185.8175 0.8842
14 A 207.4436 0.2098
15 A 223.5888 1.9266
16 A 281.3698 0.5555
17 A 326.6661 2.4359
18 A 338.3135 1.0616
19 A 342.5649 10.4592
20 A 371.0318 1.9842
21 A 387.9328 7.1192
22 A 416.5649 6.7854
23 A 424.5044 0.0323
24 A 455.2759 2.4265
25 A 468.2384 4.2273
26 A 505.2434 4.8073
27 A 538.7774 1.9052
28 A 554.1948 95.0045
29 A 559.8062 27.4117
30 A 570.6828 2.6536
31 A 585.1832 13.6825
32 A 593.6412 5.6708
33 A 609.0625 14.8332
34 A 638.7634 5.5345
35 A 659.8463 4.4808
36 A 706.8401 0.2675
37 A 738.9584 17.9120
38 A 744.0743 0.2909
39 A 771.9168 48.1023
40 A 817.9817 11.6890
41 A 831.1961 0.7263
42 A 851.9625 13.3372
43 A 856.4671 12.1853
44 A 861.5431 0.1396
45 A 910.8434 3.9618
46 A 935.7082 1.6468
47 A 960.6399 19.8192
48 A 975.0151 0.0398
49 A 984.0006 0.1489
50 A 992.1801 5.4852
51 A 1007.0805 15.8121
52 A 1022.6299 0.1791
53 A 1034.4963 15.0767
54 A 1057.8911 0.4022
55 A 1063.8805 5.1081
56 A 1077.0794 9.4920
57 A 1113.7324 18.9283
58 A 1118.2295 103.9147
59 A 1135.3892 33.6251
60 A 1137.7622 13.0394
61 A 1194.8432 11.9933
62 A 1198.1124 2.0512
63 A 1202.1887 0.2706
64 A 1225.1203 5.5844
65 A 1250.8226 23.0817
66 A 1262.0385 12.6147
67 A 1268.3098 5.6606
68 A 1291.0490 106.2093
69 A 1322.5315 79.8868
70 A 1326.0261 52.2568
71 A 1335.1685 124.8739
72 A 1342.2591 2.0241
73 A 1356.6730 31.0175
74 A 1402.2707 9.9191
75 A 1405.4319 50.1439
76 A 1415.1678 11.4588
77 A 1443.9623 1.2035
78 A 1454.4240 219.5443
79 A 1467.4947 21.5179
80 A 1496.2440 2.7368
81 A 1499.2162 45.0219
82 A 1502.5972 11.1148
83 A 1513.2683 22.3337
84 A 1522.5423 9.5289
85 A 1522.7245 5.0154
86 A 1526.9580 7.7521
87 A 1541.3787 4.6743
88 A 1550.7454 34.6064
89 A 1559.5310 98.8764
90 A 1581.7777 93.3669
91 A 1672.6552 4.8147
92 A 1698.4771 5.9077
93 A 1710.3047 5.0003
94 A 1714.1366 11.6473
95 A 1814.3600 344.5681
96 A 3068.5903 45.3977
97 A 3083.8988 23.3892
98 A 3097.0884 2.1166
99 A 3131.1333 10.2613
100 A 3143.2961 26.6958
101 A 3149.8035 12.2629
102 A 3169.8602 11.2701
103 A 3171.9885 4.4380
104 A 3185.7698 22.9878
105 A 3192.5136 1.0383
106 A 3200.8380 11.4662
107 A 3201.3089 8.1328
108 A 3212.1451 7.3663
109 A 3215.5564 3.3914
110 A 3219.3022 7.8127
111 A 3222.0478 1.0472
112 A 3222.5556 0.8928
113 A 3244.8461 8.6819
114 A 3747.3784 93.7180
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE