WebMO Job Summary

109: C6H12Au 631g, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C6H12Au(1+)
Symmetry D3H
RB3LYP Energy -371.04594374 Hartree
ZPE 0.162273 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -370.872190 Hartree
Enthalpy -370.871246 Hartree
Free Energy -370.921001 Hartree
Cv 37.743 cal/mol-K
Entropy 104.717 cal/mol-K
Dipole Moment 0.0000 Debye
Server localhost (2743)
CPU time 77.3 sec

Geometry Sequence Energies

Step Energy  
0 -371.045265203  
1 -371.045932984  
2 -371.045943740  
3 -371.045943740  
4 -371.045943740  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.92108 0.06408033120
b 1.92108 0.06408033120
c 1.00001 0.03335674308

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1" 62.0938 0.0000
2 E" 76.4782 0.0000
3 E" 76.4782 0.0000
4 E' 82.5161 2.3228
5 E' 82.5164 2.3228
6 A2" 107.6771 5.5074
7 E' 220.3808 0.2021
8 E' 220.3808 0.2020
9 A1' 238.2120 0.0000
10 E' 284.1034 1.9545
11 E' 284.1034 1.9546
12 A2' 289.1935 0.0000
13 E" 548.4237 0.0000
14 E" 548.4237 0.0000
15 A2" 578.6455 0.0414
16 E" 843.1732 0.0000
17 E" 843.1732 0.0000
18 A2" 847.7650 3.7601
19 A2' 1003.5798 0.0000
20 E' 1007.1819 57.1389
21 E' 1007.1819 57.1385
22 E' 1035.1923 30.1185
23 E' 1035.1923 30.1200
24 A1" 1042.0192 0.0000
25 A1' 1042.6490 0.0000
26 E" 1050.7192 0.0000
27 E" 1050.7192 0.0000
28 A1" 1242.9786 0.0000
29 E" 1251.4884 0.0000
30 E" 1251.4884 0.0000
31 E' 1336.4263 1.9321
32 E' 1336.4263 1.9319
33 A1' 1338.5834 0.0000
34 A2' 1487.9541 0.0000
35 E' 1492.1088 14.9655
36 E' 1492.1088 14.9649
37 E' 1614.9638 9.9466
38 E' 1614.9638 9.9467
39 A1' 1619.3317 0.0000
40 A2' 3169.6760 0.0000
41 E' 3171.5142 0.3866
42 E' 3171.5142 0.3868
43 E' 3176.2414 3.1803
44 E' 3176.2414 3.1798
45 A1' 3177.2105 0.0000
46 A1" 3254.9569 0.0000
47 E" 3256.3194 0.0000
48 E" 3256.3194 0.0000
49 E" 3277.0860 0.0000
50 E" 3277.0860 0.0000
51 A2" 3278.5074 3.5186
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."