WebMO Job Summary

124486: C8H8 cubane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H8
Symmetry OH
Basis 6-31G(d)
RB3LYP Energy -309.460466637 Hartree
ZPE 0.134237 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -309.321722 Hartree
Enthalpy -309.320778 Hartree
Free Energy -309.351416 Hartree
Cv 20.652 cal/mol-K
Entropy 64.483 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (126925)
CPU time 223.9 sec

Geometry Sequence Energies

Step Energy  
0 -309.457209207  
1 -309.460458226  
2 -309.460466637  
3 -309.460466637  
4 -309.460466637  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.35378 0.11187005912
b 3.35378 0.11187005912
c 3.35378 0.11187005912

Partial Charges

Atom Symbol Charge
1 C -0.112073  
2 C -0.112073  
3 C -0.112073  
4 C -0.112073  
5 C -0.112073  
6 C -0.112073  
7 H 0.112073  
8 C -0.112073  
9 C -0.112073  
10 H 0.112073  
11 H 0.112073  
12 H 0.112073  
13 H 0.112073  
14 H 0.112073  
15 H 0.112073  
16 H 0.112073  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 EU 627.4463 0.0000
2 EU 627.4463 0.0000
3 T2G 687.5755 0.0000
4 T2G 687.5755 0.0000
5 T2G 687.5755 0.0000
6 T2G 848.3493 0.0000
7 T2G 848.3493 0.0000
8 T2G 848.3493 0.0000
9 T2U 849.2883 0.0000
10 T2U 849.2883 0.0000
11 T2U 849.2883 0.0000
12 T1U 872.4592 6.1246
13 T1U 872.4592 6.1246
14 T1U 872.4592 6.1246
15 EG 921.9720 0.0000
16 EG 921.9720 0.0000
17 A1G 1021.2999 0.0000
18 A2U 1046.6526 0.0000
19 T2U 1084.2729 0.0000
20 T2U 1084.2729 0.0000
21 T2U 1084.2729 0.0000
22 EG 1125.4660 0.0000
23 EG 1125.4660 0.0000
24 T1G 1164.9305 0.0000
25 T1G 1164.9305 0.0000
26 T1G 1164.9305 0.0000
27 EU 1195.9983 0.0000
28 EU 1195.9983 0.0000
29 T2G 1244.3465 0.0000
30 T2G 1244.3465 0.0000
31 T2G 1244.3465 0.0000
32 T1U 1286.0873 1.9178
33 T1U 1286.0873 1.9178
34 T1U 1286.0873 1.9178
35 A2U 3110.3940 0.0000
36 T2G 3120.7630 0.0000
37 T2G 3120.7630 0.0000
38 T2G 3120.7630 0.0000
39 T1U 3127.8176 140.6337
40 T1U 3127.8176 140.6337
41 T1U 3127.8176 140.6337
42 A1G 3145.6273 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.