WebMO Job Summary

535866: C4H9Cl tert-butyl cholride C3v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H9Cl
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -618.059597547 Hartree
ZPE 0.123198 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -617.929850 Hartree
Enthalpy -617.928906 Hartree
Free Energy -617.964962 Hartree
Cv 23.854 cal/mol-K
Entropy 75.888 cal/mol-K
Dipole Moment 2.4427 Debye
Server batch (548919)
CPU time 351.7 sec

Geometry Sequence Energies

Step Energy  
0 -618.055586085  
1 -618.058687619  
2 -618.059555009  
3 -618.059595542  
4 -618.059597547  
5 -618.059597547  
6 -618.059597547  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.49798 0.15003646289
b 2.95216 0.09847345793
c 2.95216 0.09847345793

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 236.4145 0.0000
2 E 286.1502 0.0132
3 E 286.1503 0.0132
4 E 296.5525 1.0458
5 E 296.5527 1.0458
6 A1 367.6336 6.1753
7 E 405.3775 0.6247
8 E 405.3785 0.6248
9 A1 557.4075 36.6043
10 A1 812.6646 12.7971
11 E 941.4086 0.1279
12 E 941.4086 0.1279
13 A2 986.9405 0.0000
14 E 1062.9872 0.0025
15 E 1062.9875 0.0025
16 A1 1193.1599 69.7586
17 E 1273.5048 8.8212
18 E 1273.5065 8.8215
19 E 1431.2465 9.1136
20 E 1431.2466 9.1141
21 A1 1457.5732 1.8796
22 A2 1499.6063 0.0000
23 E 1514.5962 0.5497
24 E 1514.5962 0.5497
25 E 1525.4267 5.2198
26 E 1525.4269 5.2197
27 A1 1544.1147 6.3092
28 E 3047.2213 12.2003
29 E 3047.2213 12.1987
30 A1 3056.2939 30.5498
31 E 3118.4018 6.2688
32 E 3118.4018 6.2687
33 A1 3125.2907 40.2474
34 A2 3142.2152 0.0000
35 E 3146.1999 27.7471
36 E 3146.1999 27.7513
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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