WebMO Job Summary

590165: C6H7N aniline Cs (in water), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H7N
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -287.608633689 Hartree
ZPE 0.117467 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -287.485443 Hartree
Enthalpy -287.484498 Hartree
Free Energy -287.520263 Hartree
Cv 22.949 cal/mol-K
Entropy 75.273 cal/mol-K
Dipole Moment 2.1233 Debye
Server batch (603214)
CPU time 1063.9 sec

Geometry Sequence Energies

Step Energy  
0 -287.587384495  
1 -287.608424075  
2 -287.608623294  
3 -287.608631862  
4 -287.608633689  
5 -287.608633689  
6 -287.608633689  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.60296 0.18689462828
b 2.58239 0.08613925838
c 1.77083 0.05906853067

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 224.9538 6.7905
2 A" 320.2294 38.7217
3 A" 387.1537 0.3902
4 A" 418.4186 0.2769
5 A' 510.2169 68.7339
6 A' 537.0435 4.1769
7 A" 633.8111 0.6246
8 A' 646.7219 484.7021
9 A' 707.3663 16.1659
10 A' 765.0711 117.1625
11 A' 834.5973 4.8284
12 A" 836.1504 0.0904
13 A' 884.4569 17.0048
14 A" 958.0871 0.0022
15 A' 981.9043 0.3155
16 A' 1009.2748 1.4531
17 A' 1054.6210 5.9060
18 A" 1082.5098 4.6517
19 A" 1151.7818 6.8936
20 A" 1183.2224 3.7647
21 A' 1207.8610 12.7477
22 A' 1313.3590 100.1399
23 A" 1365.0728 14.6773
24 A" 1380.2195 0.3397
25 A" 1516.4988 1.7166
26 A' 1547.4263 100.1892
27 A" 1639.4474 9.5966
28 A' 1660.9217 97.0722
29 A' 1687.7446 132.5827
30 A' 3174.5239 26.4387
31 A" 3176.6263 1.9537
32 A' 3188.9828 13.3366
33 A" 3192.9525 76.6427
34 A' 3209.3244 28.5921
35 A' 3539.6871 24.6635
36 A" 3633.8509 18.5934
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.