WebMO Job Summary

324217: Tropylium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H7(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -270.678567717 Hartree
ZPE 0.119488 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -270.553637 Hartree
Enthalpy -270.552693 Hartree
Free Energy -270.588119 Hartree
Cv 20.978 cal/mol-K
Entropy 74.560 cal/mol-K
Dipole Moment 0.0003 Debye
Server batch (331970)
CPU time 230.1 sec

Geometry Sequence Energies

Step Energy  
0 -270.669179592  
1 -270.678216262  
2 -270.678561147  
3 -270.678567717  
4 -270.678567717  
5 -270.678567717  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.74882 0.12504717514
b 3.74639 0.12496611906
c 1.87380 0.06250324016

Partial Charges

Atom Symbol Charge
1 C -0.087388  
2 C -0.087468  
3 C -0.087516  
4 C -0.087483  
5 C -0.087512  
6 C -0.087336  
7 C -0.087686  
8 H 0.230320  
9 H 0.230364  
10 H 0.230361  
11 H 0.230325  
12 H 0.230293  
13 H 0.230393  
14 H 0.230333  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 225.3282 0.0000
2 A" 225.5561 0.0000
3 A' 439.5864 0.0000
4 A' 439.9988 0.0000
5 A" 564.5911 0.0000
6 A" 564.7960 0.0001
7 A" 664.6673 88.2663
8 A' 881.3543 0.0000
9 A" 892.2604 0.0004
10 A" 892.3941 0.0000
11 A' 900.1409 0.0000
12 A' 900.1913 0.0000
13 A' 1017.0076 3.8538
14 A' 1017.4238 3.8591
15 A" 1062.5780 0.0000
16 A" 1062.8225 0.0000
17 A" 1080.3875 0.0000
18 A" 1080.7635 0.0000
19 A' 1260.5639 0.0001
20 A' 1260.6899 0.0001
21 A' 1319.9374 0.0001
22 A' 1320.0111 0.0000
23 A' 1450.1948 0.0000
24 A' 1528.5496 41.9724
25 A' 1528.7390 42.0059
26 A' 1571.2634 0.0015
27 A' 1571.4781 0.0012
28 A' 1642.9424 0.0003
29 A' 1643.4081 0.0002
30 A' 3194.7750 0.0001
31 A' 3194.8219 0.0000
32 A' 3203.2010 0.0007
33 A' 3203.4925 0.0006
34 A' 3212.6931 1.9813
35 A' 3212.7888 1.9940
36 A' 3217.8452 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.