WebMO Job Summary

264039: 2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol, Opt + VibFreq MaxIterations - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-31G(d) OPT=(maxcycle=100) FREQ Geom=Connectivity
Stoichiometry C15H15NO2
Symmetry C1
Basis 6-31G(d)
RM062X Energy -785.47569988 Hartree
ZPE 0.271380 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -785.187910 Hartree
Enthalpy -785.186965 Hartree
Free Energy -785.250212 Hartree
Cv 62.373 cal/mol-K
Entropy 133.113 cal/mol-K
Dipole Moment 3.6794 Debye
Server batch (271583)
CPU time 8852.6 sec

Geometry Sequence Energies

Step Energy  
0 -785.475661891  
1 -785.475692002  
2 -785.475694273  
3 -785.475695325  
4 -785.475695954  
5 -785.475697330  
6 -785.475699093  
7 -785.475699804  
8 -785.475699903  
9 -785.475699880  
10 -785.475699880  
11 -785.475699880  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.43838 0.04797919233
b 0.14904 0.00497143927
c 0.13759 0.00458950839

Partial Charges

Atom Symbol Charge
1 C -0.240086  
2 O -0.581079  
3 C 0.340618  
4 C 0.241074  
5 C 0.030442  
6 C -0.184586  
7 C -0.177467  
8 C -0.218309  
9 H 0.167255  
10 H 0.165251  
11 H 0.193409  
12 C 0.061992  
13 N -0.484152  
14 C 0.228834  
15 C -0.165698  
16 C -0.208908  
17 C 0.120856  
18 C -0.213812  
19 C -0.174031  
20 H 0.164453  
21 H 0.153403  
22 C -0.545268  
23 H 0.181626  
24 H 0.171543  
25 H 0.169624  
26 H 0.153724  
27 H 0.167889  
28 H 0.175644  
29 O -0.682448  
30 H 0.454249  
31 H 0.191484  
32 H 0.171302  
33 H 0.171172  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 27.8357 0.3102
2 A 29.0664 3.0055
3 A 45.6503 1.0687
4 A 60.1008 0.9478
5 A 65.5522 0.8031
6 A 110.5467 2.6024
7 A 148.4414 2.1677
8 A 187.4612 2.1484
9 A 193.3744 0.7545
10 A 231.5623 2.7800
11 A 241.9040 3.1081
12 A 261.8526 0.1245
13 A 294.3645 6.7725
14 A 325.7098 3.8690
15 A 340.0728 2.5360
16 A 371.3998 3.0100
17 A 387.1724 3.0805
18 A 424.9999 1.0221
19 A 468.5856 5.0661
20 A 486.6859 3.4608
21 A 494.1545 110.8594
22 A 521.4110 3.6600
23 A 535.7167 9.9202
24 A 555.8129 2.2017
25 A 583.4213 9.1067
26 A 597.5860 6.9484
27 A 639.4146 1.9741
28 A 655.1608 0.1597
29 A 725.6416 3.5386
30 A 736.4280 10.5548
31 A 749.8365 21.0748
32 A 798.8678 36.2719
33 A 814.1727 15.1772
34 A 846.0546 22.2033
35 A 851.3262 17.3168
36 A 858.3164 3.7692
37 A 902.2540 8.1002
38 A 917.4493 0.4858
39 A 964.4763 26.8031
40 A 974.9287 15.3883
41 A 983.2033 1.9632
42 A 993.7786 1.4210
43 A 1015.2493 0.4736
44 A 1036.3483 4.8334
45 A 1039.7787 3.2914
46 A 1074.1464 14.0949
47 A 1118.8424 12.4322
48 A 1140.8827 7.9355
49 A 1157.9427 40.7703
50 A 1192.9559 1.2375
51 A 1197.9531 16.7282
52 A 1201.8621 12.9503
53 A 1227.5362 4.0710
54 A 1253.4804 26.5077
55 A 1264.8961 21.6070
56 A 1292.5243 139.2320
57 A 1298.9146 30.4609
58 A 1315.5052 200.8433
59 A 1331.5202 29.5676
60 A 1342.8267 92.6409
61 A 1345.5606 76.4031
62 A 1428.6316 51.2376
63 A 1433.9191 36.7152
64 A 1439.9213 0.7959
65 A 1470.8399 0.8801
66 A 1503.0294 38.0054
67 A 1518.2121 5.9093
68 A 1524.6431 7.9319
69 A 1526.8420 7.2791
70 A 1539.7844 55.5822
71 A 1548.0169 18.3450
72 A 1561.4147 193.1053
73 A 1574.7523 55.7900
74 A 1664.9653 2.0126
75 A 1694.3949 57.1526
76 A 1706.2965 12.1598
77 A 1716.9255 15.5918
78 A 1757.2019 156.8660
79 A 3069.8585 48.6097
80 A 3076.7489 33.7112
81 A 3127.5663 21.8137
82 A 3139.3558 29.8436
83 A 3142.8993 15.1077
84 A 3164.5112 12.2749
85 A 3196.2073 15.3343
86 A 3196.4724 17.1504
87 A 3200.4448 18.4147
88 A 3217.4709 5.7493
89 A 3224.7005 6.1323
90 A 3232.6945 4.5330
91 A 3248.9377 4.7136
92 A 3258.5389 3.0334
93 A 3765.4787 160.5315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The lyf so short, the craft so long to lerne. -- Chaucer