WebMO Job Summary

198895: C7H5O(+1) benzoylium, 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 C7H5O(1+)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -344.788026032 Hartree
ZPE 0.098994 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -344.682882 Hartree
Enthalpy -344.681938 Hartree
Free Energy -344.718844 Hartree
Cv 23.141 cal/mol-K
Entropy 77.675 cal/mol-K
Dipole Moment 0.2530 Debye
Server class (199936)
CPU time 974.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -344.762725228  
1 -344.786836513  
2 -344.787925179  
3 -344.788022976  
4 -344.788026032  
5 -344.788026032  
6 -344.788026032  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.51147 0.18384285038
b 1.53153 0.05108634187
c 1.19849 0.03997732325

Partial Charges

Atom Symbol Charge
1 C -0.058298  
2 C 0.015519  
3 C -0.058298  
4 C -0.270678  
5 C 0.844945  
6 C -0.270678  
7 H 0.155774  
8 C 0.079825  
9 O -0.048490  
10 H 0.155774  
11 H 0.149531  
12 H 0.155542  
13 H 0.149531  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 127.9193 0.0396
2 B2 154.7329 1.7349
3 A2 382.3705 0.0000
4 B1 389.7950 0.1796
5 A1 456.1692 3.9488
6 B1 603.0149 27.4164
7 B2 605.1217 3.3363
8 B2 656.6268 4.0225
9 B1 665.7594 36.2096
10 A1 772.0327 1.3757
11 B1 774.9715 41.3563
12 A2 841.6747 0.0000
13 B1 974.6534 1.0658
14 A2 1002.9267 0.0000
15 A1 1006.8583 11.5735
16 A1 1034.1580 0.5292
17 B1 1042.9360 0.3584
18 B2 1120.9899 1.5792
19 A1 1203.6649 73.7625
20 B2 1207.9906 3.0878
21 A1 1244.1136 47.0489
22 B2 1333.5980 1.2649
23 B2 1374.6480 15.6876
24 B2 1476.1671 42.8770
25 A1 1505.4279 1.2850
26 B2 1587.3300 0.0534
27 A1 1616.4526 152.6634
28 A1 2280.8173 934.3915
29 A1 3189.6932 0.0159
30 B2 3198.8589 0.4272
31 A1 3200.5801 6.5674
32 B2 3209.3869 11.9296
33 A1 3211.8390 0.6100
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)