WebMO Job Summary

199125: C8H8O3 methyl salicylate 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H8O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -535.530159612 Hartree
ZPE 0.147850 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -535.372792 Hartree
Enthalpy -535.371847 Hartree
Free Energy -535.417373 Hartree
Cv 35.900 cal/mol-K
Entropy 95.817 cal/mol-K
Dipole Moment 2.6327 Debye
Server class (200193)
CPU time 5766.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -535.466012499  
1 -535.512283429  
2 -535.522387943  
3 -535.525954801  
4 -535.529879625  
5 -535.530127086  
6 -535.530158305  
7 -535.530159612  
8 -535.530159612  
9 -535.530159612  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.17882 0.07267761219
b 0.83163 0.02774019085
c 0.60419 0.02015360907

Partial Charges

Atom Symbol Charge
1 C -0.126103  
2 O -0.446812  
3 C 0.449951  
4 C 0.955128  
5 C -0.447409  
6 C -0.165579  
7 C -0.083748  
8 C 0.077011  
9 C -0.314513  
10 O -0.519777  
11 H 0.362321  
12 H 0.100848  
13 H 0.090754  
14 H 0.085435  
15 H 0.112618  
16 O -0.566439  
17 H 0.139230  
18 H 0.148541  
19 H 0.148541  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 74.4993 0.7534
2 A" 109.5474 1.7052
3 A" 144.4783 0.1098
4 A" 172.6547 1.8605
5 A' 176.6764 1.3788
6 A" 258.5429 0.3484
7 A' 334.6788 2.1486
8 A' 354.0461 23.2061
9 A" 441.2714 0.3321
10 A' 445.7104 3.7436
11 A' 522.3693 10.4222
12 A" 539.0703 8.4911
13 A' 570.1638 3.7127
14 A' 681.7539 12.4386
15 A" 711.8472 13.4360
16 A" 766.0691 88.5981
17 A" 778.4050 42.0402
18 A" 817.9628 21.7581
19 A' 820.5556 0.7448
20 A' 863.1424 16.7484
21 A" 879.1719 3.1633
22 A" 969.6716 0.8617
23 A' 982.7215 8.0578
24 A" 990.9421 0.1237
25 A' 1052.8619 10.2763
26 A' 1113.6244 63.9345
27 A' 1158.3978 25.8313
28 A" 1172.2100 0.9424
29 A' 1184.7037 62.7801
30 A' 1214.2164 47.3489
31 A' 1245.3804 256.7467
32 A' 1278.7938 151.7770
33 A' 1333.6030 233.4700
34 A' 1357.9345 85.9824
35 A' 1424.3438 109.0086
36 A' 1474.7458 55.6389
37 A" 1484.3080 9.8174
38 A' 1490.9044 36.1371
39 A' 1496.3883 8.6188
40 A' 1522.9049 74.0350
41 A' 1618.6510 49.4716
42 A' 1649.4241 56.6582
43 A' 1703.4109 333.3054
44 A' 3054.6823 33.8766
45 A" 3127.7215 14.2123
46 A' 3156.6735 11.6913
47 A' 3167.5697 5.0201
48 A' 3186.2109 8.3523
49 A' 3194.3859 5.1533
50 A' 3206.1633 4.1164
51 A' 3422.4752 359.1780
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR