WebMO Job Summary

124454: 14. (4-methoxyphenyl)-boronic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H9BO3
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -522.755555543 Hartree
ZPE 0.159139 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -522.586063 Hartree
Enthalpy -522.585119 Hartree
Free Energy -522.633075 Hartree
Cv 38.917 cal/mol-K
Entropy 100.932 cal/mol-K
Dipole Moment 1.2701 Debye
Server batch (126894)
CPU time 44439.5 sec

Geometry Sequence Energies

Step Energy  
0 -522.676067154  
1 -522.722901917  
2 -522.743809221  
3 -522.744335668  
4 -522.746629551  
5 -522.749060175  
6 -522.749668782  
7 -522.749932594  
8 -522.749990137  
9 -522.750011146  
10 -522.750031794  
11 -522.750063171  
12 -522.750097916  
13 -522.750092953  
14 -522.743354921  
15 -522.750161827  
16 -522.747146872  
17 -522.750179120  
18 -522.749505852  
19 -522.750203095  
20 -522.748177198  
21 -522.750206415  
22 -522.750411846  
23 -522.750924784  
24 -522.751691481  
25 -522.753687260  
26 -522.753942648  
27 -522.755377282  
28 -522.755484967  
29 -522.755529544  
30 -522.755549721  
31 -522.755554147  
32 -522.755555131  
33 -522.755555455  
34 -522.755555543  
35 -522.755555543  
36 -522.755555543  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.31312 0.11051378751
b 0.54290 0.01810919473
c 0.46785 0.01560579619

Partial Charges

Atom Symbol Charge
1 C -0.274872  
2 O -0.295515  
3 C 0.068929  
4 C -0.203634  
5 C -0.024456  
6 C -0.330916  
7 C -0.437465  
8 C 0.259772  
9 H 0.125281  
10 H 0.148804  
11 B 0.853567  
12 O -0.593113  
13 H 0.315906  
14 O -0.589234  
15 H 0.267959  
16 H 0.089724  
17 H 0.129363  
18 H 0.167053  
19 H 0.161399  
20 H 0.161448  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 36.5718 4.4448
2 A 63.0898 0.5285
3 A 116.4252 1.3864
4 A 144.5278 3.4063
5 A 218.5672 0.1868
6 A 268.3377 1.1012
7 A 293.9523 2.2801
8 A 310.7235 1.2346
9 A 417.9046 7.4173
10 A 423.4882 8.0225
11 A 479.0838 22.9577
12 A 499.0681 62.2494
13 A 513.4128 89.3933
14 A 540.1503 33.0085
15 A 583.1169 0.9476
16 A 649.7202 0.3873
17 A 665.4581 106.0721
18 A 679.9446 6.4042
19 A 759.7978 14.5068
20 A 835.9676 12.0272
21 A 842.0151 5.6087
22 A 857.6313 37.2535
23 A 972.9460 0.1092
24 A 992.3950 0.0237
25 A 1002.1054 105.3609
26 A 1034.2806 44.2009
27 A 1044.3454 134.5457
28 A 1104.3748 59.9476
29 A 1139.1650 6.2181
30 A 1158.2962 32.5872
31 A 1177.2278 1.0071
32 A 1211.5217 5.2200
33 A 1218.5628 59.9953
34 A 1298.7972 146.5584
35 A 1332.0023 207.4682
36 A 1347.1899 14.3292
37 A 1400.0560 610.0278
38 A 1421.4525 217.2142
39 A 1467.1113 82.6281
40 A 1479.0305 7.1272
41 A 1497.9656 10.1165
42 A 1510.2619 21.3907
43 A 1576.5636 22.7491
44 A 1642.5606 27.8962
45 A 1684.6651 208.5785
46 A 3038.4408 39.8475
47 A 3104.8942 23.1202
48 A 3163.1526 14.0843
49 A 3164.2274 19.8303
50 A 3173.2496 0.8466
51 A 3191.5097 2.4447
52 A 3237.7769 4.1962
53 A 3913.8798 106.7011
54 A 3954.9636 52.4510
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.