WebMO Job Summary

385130: C7H7O(-1) para-cresolate Cs (water, 100), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=373
Method B3LYP
Stoichiometry C7H7O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.418586292 Hartree
ZPE 0.117782 Hartree
Conditions 373.000K, 1.00000 atm
Internal Energy -346.290162 Hartree
Enthalpy -346.288981 Hartree
Free Energy -346.343841 Hartree
Cv 32.774 cal/mol-K
Entropy 92.292 cal/mol-K
Dipole Moment 10.1364 Debye
Server class (386713)
CPU time 2297.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -346.417911008  
1 -346.418459931  
2 -346.418576356  
3 -346.418567126  
4 -346.418586292  
5 -346.418586292  
6 -346.418586292  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.59606 0.18666446906
b 1.48053 0.04938516499
c 1.17936 0.03933921513

Partial Charges

Atom Symbol Charge
1 C -0.531568  
2 C 0.752509  
3 C -0.509871  
4 C -0.021376  
5 C 0.068423  
6 C -0.021376  
7 C -0.509871  
8 H 0.077548  
9 H 0.068468  
10 O -0.874129  
11 H 0.068468  
12 H 0.077548  
13 H 0.116200  
14 H 0.122827  
15 H 0.116200  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 22.2205 0.5622
2 A' 132.2747 1.7015
3 A' 296.1560 9.7999
4 A" 307.8262 0.1664
5 A" 426.6762 0.0064
6 A" 457.7322 4.6230
7 A' 469.0135 17.4883
8 A' 515.7403 35.8804
9 A" 648.5588 0.1955
10 A' 716.8631 6.1612
11 A' 750.9534 47.8027
12 A" 806.9342 0.0745
13 A' 836.2153 102.5558
14 A' 839.3463 1.0503
15 A' 932.3004 0.5756
16 A" 953.5893 0.0265
17 A" 994.1392 1.1457
18 A' 1002.5539 26.6213
19 A' 1057.3889 22.2612
20 A" 1117.0346 34.4040
21 A' 1179.4457 58.3936
22 A' 1222.7591 10.7849
23 A" 1249.9437 22.3038
24 A" 1323.7762 23.5192
25 A' 1344.9387 696.0741
26 A' 1407.2721 2.7561
27 A" 1434.0589 27.3159
28 A' 1475.1402 8.6170
29 A" 1484.9912 1.3897
30 A' 1511.5381 625.2680
31 A" 1548.7228 43.3878
32 A' 1623.6471 186.2661
33 A' 2991.0374 130.0129
34 A' 3041.4217 51.5679
35 A" 3073.3641 41.7464
36 A" 3113.4241 21.5831
37 A' 3114.3400 85.0556
38 A" 3136.1422 135.1271
39 A' 3140.7812 8.6199
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL