WebMO Job Summary

124453: 14. p-tolueneboronic 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 C7H9BO2
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -447.546235076 Hartree
ZPE 0.153557 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -447.383000 Hartree
Enthalpy -447.382056 Hartree
Free Energy -447.428763 Hartree
Cv 36.040 cal/mol-K
Entropy 98.304 cal/mol-K
Dipole Moment 1.5709 Debye
Server batch (126893)
CPU time 43441 sec

Geometry Sequence Energies

Step Energy  
0 -447.486555995  
1 -447.529655659  
2 -447.542436682  
3 -447.545070856  
4 -447.545536672  
5 -447.545273863  
6 -447.545963609  
7 -447.546080342  
8 -447.546160367  
9 -447.546195573  
10 -447.546202409  
11 -447.546204083  
12 -447.546204729  
13 -447.546205298  
14 -447.546205730  
15 -447.546205730  
16 -447.546205422  
17 -447.546206231  
18 -447.546205220  
19 -447.546206371  
20 -447.544633331  
21 -447.546206371  
22 -447.546161926  
23 -447.546172287  
24 -447.546206624  
25 -447.546219763  
26 -447.546175397  
27 -447.546224724  
28 -447.546193154  
29 -447.546223192  
30 -447.546226793  
31 -447.528623268  
32 -447.546226795  
33 -447.546153414  
34 -447.546227380  
35 -447.546230588  
36 -447.546231630  
37 -447.546230217  
38 -447.536847935  
39 -447.546232556  
40 -447.546229800  
41 -447.546234649  
42 -447.546234875  
43 -447.546235002  
44 -447.546234990  
45 -447.546235071  
46 -447.546235076  
47 -447.546235076  
48 -447.546235076  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.64510 0.12158744834
b 0.73974 0.02467507038
c 0.61732 0.02059157872

Partial Charges

Atom Symbol Charge
1 C -0.691143  
2 C 0.938506  
3 C -0.533505  
4 C -0.048964  
5 C -0.501806  
6 C 0.018235  
7 C -0.429076  
8 H 0.127908  
9 H 0.149252  
10 B 0.852572  
11 O -0.594748  
12 H 0.313595  
13 O -0.573704  
14 H 0.268531  
15 H 0.087220  
16 H 0.124229  
17 H 0.158955  
18 H 0.154152  
19 H 0.179791  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.7108 2.8330
2 A 54.5284 0.2893
3 A 96.1528 0.4946
4 A 162.5245 2.1635
5 A 256.6450 0.3206
6 A 317.4583 4.3958
7 A 337.1793 2.4037
8 A 402.7826 11.6679
9 A 438.5769 4.0107
10 A 459.0781 23.2226
11 A 476.2340 119.4429
12 A 509.8370 31.2758
13 A 571.8312 11.5979
14 A 654.5062 0.3792
15 A 666.6080 99.7730
16 A 672.9887 14.4628
17 A 749.3717 22.7341
18 A 830.4105 8.5100
19 A 835.4779 8.4039
20 A 870.7692 1.7978
21 A 970.9399 0.0837
22 A 1000.5240 92.7561
23 A 1010.5476 0.3274
24 A 1012.9169 20.6344
25 A 1035.3309 147.7704
26 A 1047.1855 11.1893
27 A 1065.7524 8.3058
28 A 1141.2759 23.2700
29 A 1150.3527 42.1776
30 A 1221.6349 5.1308
31 A 1254.2296 2.8783
32 A 1308.4604 11.6571
33 A 1349.8230 1.0199
34 A 1398.3895 480.5508
35 A 1415.2612 7.8964
36 A 1420.9610 205.4112
37 A 1455.9025 106.8256
38 A 1493.5403 8.0506
39 A 1497.6805 41.7675
40 A 1570.4899 8.0318
41 A 1640.5291 5.7272
42 A 1689.2059 65.2186
43 A 3050.7164 15.7666
44 A 3111.8322 7.8654
45 A 3139.8789 21.5054
46 A 3143.9401 8.1493
47 A 3168.7825 6.2848
48 A 3180.5871 10.8214
49 A 3195.9658 2.6313
50 A 3912.4297 104.9695
51 A 3956.8059 52.9507
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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