WebMO Job Summary

379203: C4H11O(+1) protonated tertbutanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H11O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -233.995920058 Hartree
ZPE 0.147452 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.840957 Hartree
Enthalpy -233.840013 Hartree
Free Energy -233.878238 Hartree
Cv 27.533 cal/mol-K
Entropy 80.452 cal/mol-K
Dipole Moment 2.8414 Debye
Server batch (390387)
CPU time 406.4 sec

Geometry Sequence Energies

Step Energy  
0 -233.976619464  
1 -233.990767101  
2 -233.993877532  
3 -233.995324170  
4 -233.995809761  
5 -233.995931649  
6 -233.995914126  
7 -233.995915262  
8 -233.995922996  
9 -233.995923853  
10 -233.995920058  
11 -233.995920058  
12 -233.995920058  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.35829 0.14537690605
b 4.26041 0.14211198068
c 4.23656 0.14131643032

Partial Charges

Atom Symbol Charge
1 C 0.195094  
2 C -0.474993  
3 H 0.193817  
4 H 0.193602  
5 H 0.231184  
6 C -0.472641  
7 H 0.216633  
8 H 0.227718  
9 H 0.189439  
10 C -0.472681  
11 H 0.216593  
12 H 0.189685  
13 H 0.227716  
14 O -0.630703  
15 H 0.484719  
16 H 0.484818  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 164.2902 56.5129
2 A 206.8726 6.7975
3 A 259.2157 0.6469
4 A 264.8246 1.0914
5 A 306.5521 2.6189
6 A 309.0251 0.3669
7 A 352.9671 46.8317
8 A 413.6053 0.4117
9 A 416.7689 8.3992
10 A 448.5635 49.2325
11 A 717.3782 254.9483
12 A 780.9812 14.8113
13 A 866.3924 2.8341
14 A 917.9353 0.9175
15 A 925.0301 0.0960
16 A 991.6337 0.0143
17 A 1055.1953 4.9628
18 A 1069.1972 0.9255
19 A 1155.7887 64.0199
20 A 1309.6337 36.8570
21 A 1327.3960 22.1058
22 A 1435.6302 35.9895
23 A 1437.0165 35.9241
24 A 1458.8509 15.1088
25 A 1486.9891 0.1765
26 A 1498.2287 1.6023
27 A 1502.1223 2.0755
28 A 1518.6324 4.3634
29 A 1521.1378 10.0377
30 A 1539.7787 16.7235
31 A 1678.8962 119.1532
32 A 3061.2341 0.4845
33 A 3065.2099 0.1721
34 A 3071.4838 5.0885
35 A 3128.3144 2.1907
36 A 3131.2239 6.0776
37 A 3137.3068 1.2308
38 A 3147.0558 6.7323
39 A 3160.8885 0.7626
40 A 3165.0307 3.4837
41 A 3608.4038 132.5426
42 A 3711.0665 166.4322
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT.