WebMO Job Summary

610484: C12H4, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C12H4
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -459.291187908 Hartree
ZPE 0.098200 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -459.181014 Hartree
Enthalpy -459.180070 Hartree
Free Energy -459.230752 Hartree
Cv 44.532 cal/mol-K
Entropy 106.668 cal/mol-K
Dipole Moment 0.0005 Debye
Server default (2766607)
CPU time 2418.3 sec

Geometry Sequence Energies

Step Energy  
0 -459.176716034  
1 -459.236906896  
2 -459.278781943  
3 -459.288253204  
4 -459.285468778  
5 -459.289610472  
6 -459.290829149  
7 -459.285135253  
8 -459.291150465  
9 -459.290791944  
10 -459.291102546  
11 -459.291164233  
12 -459.291185995  
13 -459.291187334  
14 -459.291187733  
15 -459.291187908  
16 -459.291187908  
17 -459.291187908  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.95566 0.03187738632
b 0.94869 0.03164489215
c 0.47608 0.01588031944

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 66.5072 0.0000
2 A' 91.7327 0.0000
3 A" 93.4870 4.9185
4 A' 102.7134 2.1872
5 A' 111.6139 0.2683
6 A" 216.8333 0.0000
7 A' 257.7076 0.0000
8 A" 268.3527 0.0000
9 A" 377.2591 0.0000
10 A' 418.0725 1.1681
11 A' 454.2763 0.0000
12 A' 458.6271 0.0000
13 A" 479.1781 0.0001
14 A' 482.4307 22.5835
15 A" 517.3593 7.8299
16 A' 519.7615 0.0000
17 A" 523.0817 0.0010
18 A" 545.0493 0.0793
19 A" 546.6286 195.3345
20 A" 570.7880 0.0001
21 A' 624.4261 0.0082
22 A" 627.8306 0.0001
23 A' 629.5361 76.7177
24 A' 629.9761 76.3779
25 A' 632.8055 0.0206
26 A" 652.6098 0.0000
27 A' 780.1223 0.0000
28 A' 840.5579 0.0016
29 A' 888.6663 32.2711
30 A' 1173.1882 23.6011
31 A' 1175.4243 0.8552
32 A' 1286.8980 0.0001
33 A' 1653.3487 1.3715
34 A' 1662.7066 0.0000
35 A' 2182.4365 1.7846
36 A' 2191.3273 0.0232
37 A' 2191.7579 0.0002
38 A' 2209.8403 0.0000
39 A' 3492.0254 162.8117
40 A' 3492.1316 221.1740
41 A' 3492.4233 6.5315
42 A' 3493.1461 0.5783
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS