WebMO Job Summary

200950: tbutyl alcohol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H10O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -233.670971206 Hartree
ZPE 0.136283 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.528004 Hartree
Enthalpy -233.527059 Hartree
Free Energy -233.563634 Hartree
Cv 24.727 cal/mol-K
Entropy 76.978 cal/mol-K
Dipole Moment 1.5120 Debye
Server batch (203339)
CPU time 150.2 sec

Geometry Sequence Energies

Step Energy  
0 -233.661165964  
1 -233.670550930  
2 -233.670948388  
3 -233.670970497  
4 -233.670971206  
5 -233.670971206  
6 -233.670971206  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.68476 0.15626677306
b 4.66106 0.15547622616
c 4.46899 0.14906946058

Partial Charges

Atom Symbol Charge
1 C -0.436929  
2 C 0.303427  
3 C -0.449437  
4 H 0.127648  
5 H 0.153978  
6 H 0.140159  
7 C -0.449437  
8 H 0.127648  
9 H 0.140159  
10 H 0.153978  
11 O -0.631987  
12 H 0.380582  
13 H 0.151918  
14 H 0.136374  
15 H 0.151918  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 210.6769 1.9214
2 A" 262.3287 5.4688
3 A' 275.0343 0.0520
4 A" 315.6947 76.3239
5 A' 339.0074 1.3491
6 A" 342.2401 29.5633
7 A' 413.2920 0.4488
8 A' 459.5483 8.9826
9 A" 465.5292 12.8370
10 A' 750.2058 2.0679
11 A" 917.3030 0.0000
12 A' 931.5560 4.1980
13 A' 941.3179 36.0750
14 A" 971.4387 0.0020
15 A' 1040.6839 11.0728
16 A" 1057.9638 1.8504
17 A' 1175.8415 53.9870
18 A' 1256.0505 49.9774
19 A" 1273.3637 26.2490
20 A' 1387.9523 34.9045
21 A" 1424.9312 9.3464
22 A' 1432.1539 21.1947
23 A' 1453.2373 2.2942
24 A" 1504.4378 0.0091
25 A" 1512.0119 0.0416
26 A' 1516.2943 0.0065
27 A" 1528.3317 2.3177
28 A' 1535.1996 4.3032
29 A' 1546.5238 6.3124
30 A" 3035.5261 17.0846
31 A' 3041.1403 36.0454
32 A' 3058.5711 8.0946
33 A" 3097.9923 3.1122
34 A' 3105.3357 62.7889
35 A" 3124.7179 5.2528
36 A' 3125.2766 4.0982
37 A" 3132.5896 40.5014
38 A' 3133.0449 57.9213
39 A' 3726.7760 4.0248
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH