WebMO Job Summary

146418: C6H6O phenol Cs, 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 C6H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -307.566880933 Hartree
ZPE 0.104139 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -307.457164 Hartree
Enthalpy -307.456220 Hartree
Free Energy -307.491774 Hartree
Cv 22.011 cal/mol-K
Entropy 74.831 cal/mol-K
Dipole Moment 1.3323 Debye
Server class (147403)
CPU time 1330.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -307.539791293  
1 -307.564936756  
2 -307.566824370  
3 -307.566878445  
4 -307.566880933  
5 -307.566880933  
6 -307.566880933  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.68833 0.18974226496
b 2.62550 0.08757725319
c 1.79637 0.05992045337

Partial Charges

Atom Symbol Charge
1 C -0.067238  
2 C -0.131081  
3 C -0.140309  
4 C -0.101725  
5 C 0.178501  
6 C 0.028202  
7 H 0.093589  
8 O -0.443929  
9 H 0.268328  
10 H 0.067548  
11 H 0.082892  
12 H 0.081012  
13 H 0.084210  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 227.8326 1.1052
2 A" 316.0322 104.4222
3 A' 406.2311 9.7670
4 A" 420.6282 0.8428
5 A" 511.9674 15.2318
6 A' 537.0585 2.3044
7 A' 634.8004 0.3567
8 A" 692.0164 24.0474
9 A" 758.0658 62.4058
10 A" 820.6509 0.0003
11 A' 828.9184 21.9288
12 A" 888.7159 6.2821
13 A" 960.2114 0.0586
14 A" 980.6214 0.1535
15 A' 1017.2648 3.5740
16 A' 1042.9631 4.1829
17 A' 1093.5663 13.2959
18 A' 1177.3173 27.3745
19 A' 1192.0582 3.1268
20 A' 1194.6315 128.8168
21 A' 1275.6529 87.7557
22 A' 1344.9463 7.1838
23 A' 1376.1584 24.8584
24 A' 1505.9133 24.1682
25 A' 1532.3785 52.8667
26 A' 1634.8091 50.7986
27 A' 1645.7413 33.5878
28 A' 3146.5244 13.4019
29 A' 3165.5655 0.1324
30 A' 3173.7295 15.7144
31 A' 3187.1744 15.6357
32 A' 3193.5110 4.4126
33 A' 3828.2249 60.6317
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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