WebMO Job Summary

199492: C9H9N 2,6-dimethylphenyl isocyanide C2v, 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 C9H9N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -403.211591352 Hartree
ZPE 0.152933 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -403.049020 Hartree
Enthalpy -403.048076 Hartree
Free Energy -403.092503 Hartree
Cv 35.617 cal/mol-K
Entropy 93.505 cal/mol-K
Dipole Moment 3.5398 Debye
Server class (200555)
CPU time 1638.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -403.211591352  
1 -403.211591352  
2 -403.211591352  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.75796 0.05863923368
b 1.56708 0.05227216223
c 0.83703 0.02792031546

Partial Charges

Atom Symbol Charge
1 C -0.489977  
2 C 0.298158  
3 C -0.176515  
4 C -0.276912  
5 C -0.176515  
6 C 0.298158  
7 C 0.267458  
8 N 0.012065  
9 C -0.348625  
10 C -0.489977  
11 H 0.147017  
12 H 0.147017  
13 H 0.117960  
14 H 0.084621  
15 H 0.089452  
16 H 0.084621  
17 H 0.147017  
18 H 0.147017  
19 H 0.117960  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 108.2724 3.5788
2 A2 123.6556 0.0000
3 B1 126.6116 0.3340
4 B2 136.4636 4.2007
5 B1 200.4327 0.3886
6 A2 228.2920 0.0000
7 A1 280.6623 1.4623
8 B1 358.0118 4.1158
9 B2 368.0878 0.4305
10 A1 466.1509 0.0059
11 B2 504.4781 1.3029
12 A2 521.9898 0.0000
13 B1 559.5569 0.1006
14 B2 580.1356 0.1069
15 A1 644.1222 0.3226
16 B1 752.9110 6.1478
17 B1 782.8924 43.4232
18 A1 813.5625 2.2259
19 A2 907.0757 0.0000
20 B2 932.0119 5.6374
21 B1 982.8573 0.4135
22 A1 1012.2522 1.5258
23 B2 1060.8859 0.0012
24 B1 1063.9333 2.9388
25 A2 1064.9978 0.0000
26 A1 1109.6607 8.5986
27 B2 1193.7615 1.5301
28 A1 1197.0229 5.2467
29 A1 1279.5732 0.4194
30 B2 1286.8197 0.3147
31 B2 1315.5842 4.3636
32 B2 1421.0296 1.6588
33 A1 1423.2043 2.1854
34 A1 1452.3097 0.3144
35 B1 1482.5788 18.4079
36 A2 1483.2139 0.0000
37 B2 1486.2421 1.0488
38 A1 1508.0207 21.8570
39 B2 1514.0495 17.4301
40 B2 1623.4690 4.5803
41 A1 1629.7606 1.0505
42 A1 2181.4163 139.6155
43 B2 3030.5465 24.0801
44 A1 3030.9660 4.9073
45 A2 3077.2338 0.0000
46 B1 3077.3342 16.7486
47 B2 3111.9604 18.2654
48 A1 3112.2460 11.3141
49 A1 3163.4295 0.0148
50 B2 3172.0317 14.5589
51 A1 3185.9955 14.6047
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686