WebMO Job Summary

379206: C4H10O tert-butanol C1, 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 C1
Basis 6-31G(d)
RB3LYP Energy -233.670958148 Hartree
ZPE 0.136175 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.528056 Hartree
Enthalpy -233.527112 Hartree
Free Energy -233.563786 Hartree
Cv 24.788 cal/mol-K
Entropy 77.185 cal/mol-K
Dipole Moment 1.5114 Debye
Server batch (390390)
CPU time 314 sec

Geometry Sequence Energies

Step Energy  
0 -233.661200113  
1 -233.669751804  
2 -233.670026473  
3 -233.670593352  
4 -233.670872091  
5 -233.670953274  
6 -233.670958546  
7 -233.670958231  
8 -233.670958148  
9 -233.670958148  
10 -233.670958148  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.68473 0.15626577237
b 4.65932 0.15541818600
c 4.46947 0.14908547166

Partial Charges

Atom Symbol Charge
1 C 0.303667  
2 C -0.449509  
3 H 0.153958  
4 H 0.127628  
5 H 0.140167  
6 C -0.449441  
7 H 0.153943  
8 H 0.140141  
9 H 0.127625  
10 C -0.436940  
11 H 0.151909  
12 H 0.151862  
13 H 0.136372  
14 O -0.632003  
15 H 0.380622  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 200.2380 2.6618
2 A 257.0885 2.2727
3 A 269.0995 0.0530
4 A 313.1153 85.9263
5 A 336.6565 1.1382
6 A 340.1574 22.8259
7 A 412.8157 0.4613
8 A 459.4619 8.8741
9 A 465.0149 12.3612
10 A 749.9802 2.0266
11 A 916.5927 0.0006
12 A 928.7872 3.5235
13 A 941.1714 35.7801
14 A 969.5865 0.0016
15 A 1039.6903 10.4409
16 A 1056.9653 1.8754
17 A 1176.7056 53.7994
18 A 1255.2456 50.9490
19 A 1273.1463 26.2304
20 A 1388.1095 35.8266
21 A 1424.5804 9.4165
22 A 1431.1764 21.6783
23 A 1452.4121 2.0743
24 A 1503.4041 0.0200
25 A 1511.6859 0.0228
26 A 1515.3372 0.0348
27 A 1527.0767 2.2966
28 A 1534.9252 4.7412
29 A 1545.3767 6.0195
30 A 3034.7799 16.8924
31 A 3040.8575 36.1404
32 A 3058.6503 7.7475
33 A 3097.1782 3.3624
34 A 3104.9207 62.8340
35 A 3124.5233 5.1150
36 A 3125.0520 4.4741
37 A 3132.6358 40.7266
38 A 3133.4770 57.6453
39 A 3726.1977 4.0818
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Spring appears, and we are once more children. -- Anonymous