WebMO Job Summary

261938: C3H7(+1) propyl cation, 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 C3H7(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -118.247414629 Hartree
ZPE 0.087789 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -118.154755 Hartree
Enthalpy -118.153811 Hartree
Free Energy -118.185648 Hartree
Cv 15.279 cal/mol-K
Entropy 67.006 cal/mol-K
Dipole Moment 0.8048 Debye
Server class (262883)
CPU time 851.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -118.214151639  
1 -118.216311996  
2 -118.217760728  
3 -118.185907978  
4 -118.226848680  
5 -118.211284274  
6 -118.230132295  
7 -118.236502374  
8 -118.238268401  
9 -118.243782971  
10 -118.244608907  
11 -118.246732703  
12 -118.247184590  
13 -118.247272746  
14 -118.247301452  
15 -118.247320485  
16 -118.247351982  
17 -118.247386469  
18 -118.247402361  
19 -118.247408137  
20 -118.247410052  
21 -118.247411813  
22 -118.247413314  
23 -118.247413721  
24 -118.247414358  
25 -118.247414629  
26 -118.247414629  
27 -118.247414629  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 41.25024 1.37595989823
b 8.55075 0.28522231870
c 7.72555 0.25769660957

Partial Charges

Atom Symbol Charge
1 C -0.474829  
2 C 0.414388  
3 C -0.474830  
4 H 0.219110  
5 H 0.192661  
6 H 0.204923  
7 H 0.253420  
8 H 0.219098  
9 H 0.253399  
10 H 0.192660  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 145.9959 7.3154
2 A 147.0870 9.0300
3 A 423.2165 0.1123
4 A 633.3786 0.0627
5 A 717.9965 61.6858
6 A 908.7752 0.5198
7 A 971.6150 10.7141
8 A 1098.3628 75.7833
9 A 1209.3373 10.0337
10 A 1241.7060 33.8720
11 A 1284.4000 216.8304
12 A 1311.9491 7.6457
13 A 1367.8085 7.7864
14 A 1368.8556 13.2924
15 A 1440.8050 31.4343
16 A 1485.1916 17.1012
17 A 1542.5308 44.0402
18 A 2859.8381 222.6439
19 A 2872.9034 5.5981
20 A 3034.1934 56.8987
21 A 3036.4246 0.0185
22 A 3120.2925 0.4797
23 A 3153.8294 7.2636
24 A 3158.3910 8.8824
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6