WebMO Job Summary

199148: C7H6O3 salicylic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H6O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -496.218953449 Hartree
ZPE 0.120149 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -496.090978 Hartree
Enthalpy -496.090034 Hartree
Free Energy -496.131529 Hartree
Cv 30.762 cal/mol-K
Entropy 87.333 cal/mol-K
Dipole Moment 2.1974 Debye
Server class (200216)
CPU time 4158.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -496.134375223  
1 -496.169779851  
2 -496.215971355  
3 -496.218589485  
4 -496.218823329  
5 -496.218939779  
6 -496.218952413  
7 -496.218953449  
8 -496.218953449  
9 -496.218953449  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.35132 0.07843159283
b 1.22489 0.04085793246
c 0.80535 0.02686358441

Partial Charges

Atom Symbol Charge
1 C 0.644829  
2 C 0.768649  
3 C -0.436097  
4 C -0.111614  
5 C -0.094183  
6 C 0.090416  
7 C -0.416167  
8 O -0.502553  
9 H 0.365687  
10 H 0.102342  
11 H 0.092687  
12 H 0.087544  
13 H 0.116125  
14 O -0.589116  
15 O -0.435651  
16 H 0.317101  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 92.8058 0.0551
2 A" 141.6434 0.5777
3 A" 244.8033 0.9198
4 A' 247.9574 1.0823
5 A' 367.6276 10.2327
6 A" 427.3968 9.8566
7 A' 444.7172 2.7798
8 A' 527.7106 3.9166
9 A" 537.8249 3.3884
10 A" 568.8015 84.1629
11 A' 570.9469 3.3687
12 A' 654.5715 51.2369
13 A" 717.6897 31.3888
14 A' 755.9015 15.8032
15 A" 766.1026 117.4971
16 A" 772.9484 20.6231
17 A" 818.0580 24.2260
18 A' 865.7812 12.1724
19 A" 879.8582 3.8693
20 A" 970.0606 0.6771
21 A" 993.0719 0.1924
22 A' 1052.1202 9.8449
23 A' 1092.2923 86.8764
24 A' 1155.3937 60.3205
25 A' 1177.8432 182.6814
26 A' 1207.1617 188.3691
27 A' 1255.8276 37.7287
28 A' 1297.9409 67.4111
29 A' 1348.9449 17.7547
30 A' 1392.5407 90.3472
31 A' 1433.9242 140.9655
32 A' 1492.1592 40.8303
33 A' 1522.5871 75.4118
34 A' 1617.8824 52.2152
35 A' 1652.9945 50.3917
36 A' 1720.6821 449.0237
37 A' 3168.5335 5.0274
38 A' 3187.6082 7.2057
39 A' 3195.5384 3.8722
40 A' 3206.6610 3.4858
41 A' 3435.5294 324.1389
42 A' 3758.8211 116.1774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE