WebMO Job Summary

379122: 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 -157.55420315 Hartree
ZPE 0.117027 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.431588 Hartree
Enthalpy -157.430643 Hartree
Free Energy -157.465613 Hartree
Cv 18.535 cal/mol-K
Entropy 73.599 cal/mol-K
Dipole Moment 0.0159 Debye
Server batch (390306)
CPU time 723.9 sec

Geometry Sequence Energies

Step Energy  
0 -157.553535432  
1 -157.554196865  
2 -157.554187506  
3 -157.554190802  
4 -157.554191546  
5 -157.554194111  
6 -157.554195878  
7 -157.554198022  
8 -157.554200066  
9 -157.554202550  
10 -157.554202624  
11 -157.554203534  
12 -157.554203081  
13 -157.549106324  
14 -157.552163888  
15 -157.553693643  
16 -157.554023358  
17 -157.554203399  
18 -157.554065741  
19 -157.554203069  
20 -157.554202969  
21 -157.554202971  
22 -157.554203120  
23 -157.554203150  
24 -157.554203150  
25 -157.554203150  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.24866 0.27514568095
b 8.23538 0.27470270783
c 4.45103 0.14847037946

Partial Charges

Atom Symbol Charge
1 C -0.550203  
2 C 0.321015  
3 C -0.550492  
4 H 0.264032  
5 H 0.240623  
6 H 0.272441  
7 C -0.550319  
8 H 0.239703  
9 H 0.267981  
10 H 0.268730  
11 H 0.240442  
12 H 0.264272  
13 H 0.271776  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -30.2735 0.6603
2 A 48.9532 0.4153
3 A 174.1813 17.4228
4 A 402.0173 0.1818
5 A 404.9392 0.1073
6 A 453.2205 0.7511
7 A 785.9083 0.7590
8 A 809.6931 2.1988
9 A 822.2679 1.5306
10 A 987.5375 26.6700
11 A 993.0618 27.1632
12 A 1002.3025 1.1587
13 A 1132.3886 29.7685
14 A 1311.0964 133.0245
15 A 1313.6501 121.5792
16 A 1362.4213 0.0408
17 A 1374.5108 80.9721
18 A 1376.3772 81.3433
19 A 1442.3438 0.3759
20 A 1444.8819 0.2839
21 A 1468.9989 50.3571
22 A 1512.4835 2.8699
23 A 1516.0757 13.7652
24 A 1518.7253 17.5478
25 A 2988.5069 88.4383
26 A 2994.2777 56.8070
27 A 3011.2584 25.4831
28 A 3044.1561 16.9100
29 A 3059.8794 25.1210
30 A 3061.6399 6.8003
31 A 3182.4543 2.9531
32 A 3183.3854 3.7453
33 A 3185.2410 4.7749
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II