WebMO Job Summary

262124: C7H6O benzadehyde, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -345.678048436 Hartree
ZPE 0.109310 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -345.562402 Hartree
Enthalpy -345.561457 Hartree
Free Energy -345.599332 Hartree
Cv 23.963 cal/mol-K
Entropy 79.714 cal/mol-K
Dipole Moment 3.5409 Debye
Server class (263069)
CPU time 2205.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -345.663843556  
1 -345.677534221  
2 -345.678025374  
3 -345.678048137  
4 -345.678048436  
5 -345.678048436  
6 -345.678048436  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.27266 0.17587700622
b 1.56539 0.05221578990
c 1.20704 0.04026252055

Partial Charges

Atom Symbol Charge
1 C -0.114316  
2 C -0.030607  
3 C -0.149039  
4 C -0.485826  
5 C 0.725879  
6 C -0.155971  
7 H 0.122927  
8 C 0.038656  
9 O -0.402822  
10 H 0.080479  
11 H 0.093646  
12 H 0.091203  
13 H 0.092830  
14 H 0.092960  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 115.6084 4.9247
2 A' 219.8242 7.8998
3 A" 233.5223 7.8283
4 A" 416.5161 0.1007
5 A' 442.3276 0.3430
6 A" 462.1595 6.9647
7 A' 632.7341 0.3312
8 A' 662.8894 24.5024
9 A" 700.2737 29.7067
10 A" 759.2270 49.2090
11 A' 838.6338 32.7236
12 A" 862.0171 0.0145
13 A" 939.6772 1.3533
14 A" 990.3998 0.0173
15 A" 1006.9909 0.0155
16 A' 1019.5822 0.8847
17 A" 1030.8832 1.2647
18 A' 1043.2561 3.3728
19 A' 1100.5868 4.4445
20 A' 1185.1897 4.7348
21 A' 1189.0766 28.1506
22 A' 1222.2663 54.2485
23 A' 1333.8188 16.9518
24 A' 1353.3419 6.3849
25 A' 1421.1205 4.7108
26 A' 1489.4595 12.7946
27 A' 1525.4373 0.7504
28 A' 1620.5534 13.1752
29 A' 1637.5102 33.3918
30 A' 1762.7514 289.2983
31 A' 2882.8949 111.1398
32 A' 3156.5071 3.7695
33 A' 3166.3133 1.0856
34 A' 3177.3992 11.7464
35 A' 3187.0130 11.0767
36 A' 3193.5638 7.3453
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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