WebMO Job Summary

379124: C4H9(+1) tertiary cation, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H9(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -157.554207012 Hartree
ZPE 0.117087 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.430640 Hartree
Enthalpy -157.429696 Hartree
Free Energy -157.467888 Hartree
Cv 20.518 cal/mol-K
Entropy 80.382 cal/mol-K
Dipole Moment 0.0269 Debye
Server batch (390308)
CPU time 764.7 sec

Geometry Sequence Energies

Step Energy  
0 -157.548694914  
1 -157.552373258  
2 -157.552831091  
3 -157.553057748  
4 -157.553298293  
5 -157.553796851  
6 -157.554000298  
7 -157.554037255  
8 -157.554092369  
9 -157.554128732  
10 -157.554148464  
11 -157.554154222  
12 -157.554155763  
13 -157.554159411  
14 -157.554166871  
15 -157.554185626  
16 -157.554193600  
17 -157.554187159  
18 -157.554211086  
19 -157.554194859  
20 -157.554212974  
21 -157.554206359  
22 -157.554208151  
23 -157.554204880  
24 -157.554207012  
25 -157.554207012  
26 -157.554207012  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.25130 0.27523374187
b 8.23311 0.27462698878
c 4.45134 0.14848071995

Partial Charges

Atom Symbol Charge
1 C -0.549695  
2 C 0.320050  
3 C -0.550209  
4 H 0.262299  
5 H 0.241395  
6 H 0.273485  
7 C -0.550043  
8 H 0.240197  
9 H 0.265311  
10 H 0.271180  
11 H 0.240243  
12 H 0.264795  
13 H 0.270991  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 15.9783 1.0176
2 A 56.9221 0.5700
3 A 173.5410 16.2986
4 A 403.6123 0.2441
5 A 405.7654 0.1152
6 A 453.6076 0.9052
7 A 780.9019 1.1468
8 A 806.1013 3.5264
9 A 824.9519 1.9939
10 A 989.1285 25.5764
11 A 995.0137 25.1550
12 A 1003.3731 2.2866
13 A 1131.4028 31.4494
14 A 1312.1267 131.3106
15 A 1315.1886 115.6315
16 A 1362.7192 0.1382
17 A 1374.2654 80.9417
18 A 1376.2905 84.8561
19 A 1440.9846 0.4290
20 A 1445.5658 0.5558
21 A 1467.5331 48.3869
22 A 1512.7056 6.0499
23 A 1516.7943 10.1006
24 A 1519.1023 19.8051
25 A 2981.7104 80.9731
26 A 2994.4677 74.6398
27 A 3004.8441 16.6950
28 A 3054.1481 13.4227
29 A 3057.3055 21.4401
30 A 3070.1565 12.0290
31 A 3180.8642 3.1626
32 A 3183.6831 2.4269
33 A 3184.4036 5.4848
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859