WebMO Job Summary

385145: C7H8O para cresol Cs conformer 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.894738589 Hartree
ZPE 0.131257 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.755972 Hartree
Enthalpy -346.755028 Hartree
Free Energy -346.796415 Hartree
Cv 28.116 cal/mol-K
Entropy 87.107 cal/mol-K
Dipole Moment 1.3478 Debye
Server class (386728)
CPU time 1991 sec

Geometry Sequence Energies

Step Energy (au)  
0 -346.894709307  
1 -346.894737442  
2 -346.894738589  
3 -346.894738589  
4 -346.894738589  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.53785 0.18472279246
b 1.45767 0.04862263746
c 1.16222 0.03876748627

Partial Charges

Atom Symbol Charge
1 C -0.535760  
2 C 0.725345  
3 C -0.322462  
4 C 0.189402  
5 C 0.092379  
6 C -0.012339  
7 C -0.655675  
8 H 0.077421  
9 H 0.067216  
10 O -0.442698  
11 H 0.267462  
12 H 0.092191  
13 H 0.081363  
14 H 0.112906  
15 H 0.131625  
16 H 0.131625  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 16.2372 0.1893
2 A" 144.2000 1.0027
3 A" 301.9015 98.4902
4 A' 307.0732 1.7903
5 A" 329.8589 6.4500
6 A" 422.1948 1.7734
7 A' 427.7249 9.3906
8 A' 467.7910 2.5970
9 A" 513.7543 21.6403
10 A' 659.6412 0.4563
11 A" 707.1073 0.8208
12 A' 744.7883 11.9316
13 A" 809.5453 21.5913
14 A" 834.0865 31.5085
15 A' 852.5037 9.5122
16 A" 930.4772 0.0923
17 A" 962.6882 0.2325
18 A' 1005.1515 0.2571
19 A' 1033.6826 0.1769
20 A" 1064.8213 2.5775
21 A' 1131.2748 17.3485
22 A' 1187.4790 168.0204
23 A' 1197.2035 4.7223
24 A' 1229.0603 5.1775
25 A' 1276.2779 94.7158
26 A' 1330.2473 3.5870
27 A' 1363.9260 26.5294
28 A' 1418.0794 0.3657
29 A' 1459.8780 10.5461
30 A" 1487.2416 6.3415
31 A' 1503.3155 11.1687
32 A' 1549.7206 104.5727
33 A' 1631.4120 17.6126
34 A' 1655.3739 28.0920
35 A' 3020.5394 38.0893
36 A" 3064.8367 17.5916
37 A' 3094.5048 17.3384
38 A' 3143.9557 17.7463
39 A' 3154.4531 12.7882
40 A' 3164.6826 14.2412
41 A' 3187.5645 5.3274
42 A' 3829.0856 62.2817
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE"