WebMO Job Summary
672875: C5H12O UW-Bootcamp tert-amyl alcohol, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-273.080435972 Hartree
ZPE
0.163351 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.908971 Hartree
Enthalpy
-272.908026 Hartree
Free Energy
-272.948216 Hartree
C
v
29.970 cal/mol-K
Entropy
84.586 cal/mol-K
Dipole Moment
1.5689 Debye
Server
batch (686212)
CPU time
6689.8 sec
Geometry Sequence Energies
Step
Energy
0
-273.067190681
1
-273.079131343
2
-273.080239877
3
-273.080406649
4
-273.080429312
5
-273.080435435
6
-273.080435927
7
-273.080435972
8
-273.080435972
9
-273.080435972
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.52780
0.15103115102
b
2.58003
0.08606053725
c
2.52067
0.08408050078
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
99.6633
1.7628
2
A
212.5418
0.8900
3
A
228.6270
6.2249
4
A
254.3877
24.3636
5
A
257.3143
68.4388
6
A
274.2513
4.2351
7
A
343.0269
3.6282
8
A
367.8370
4.9180
9
A
414.2892
0.4390
10
A
455.0486
7.2603
11
A
521.9587
5.5904
12
A
724.0826
1.6667
13
A
786.3711
0.9850
14
A
881.8196
23.2599
15
A
921.0920
0.2925
16
A
938.8652
23.8630
17
A
1001.4999
0.0668
18
A
1010.5990
5.7825
19
A
1065.8920
30.5134
20
A
1073.5200
4.7594
21
A
1156.2274
31.4883
22
A
1210.8599
40.9699
23
A
1221.9372
11.6778
24
A
1319.6496
2.2713
25
A
1352.7985
24.9310
26
A
1389.0014
15.8798
27
A
1399.2709
14.1204
28
A
1411.8075
6.7572
29
A
1418.8889
5.6911
30
A
1475.9127
0.0602
31
A
1483.7009
0.1274
32
A
1490.1055
2.9957
33
A
1500.8336
10.0938
34
A
1502.3004
3.7380
35
A
1509.6639
12.9049
36
A
1515.0589
1.5794
37
A
3015.9503
10.0195
38
A
3018.4216
31.6250
39
A
3025.4130
37.7865
40
A
3032.6327
21.2414
41
A
3051.4804
10.4470
42
A
3071.9869
2.2471
43
A
3080.1014
62.8546
44
A
3084.4256
34.1078
45
A
3098.1133
26.3601
46
A
3106.6457
36.1728
47
A
3110.3879
18.4891
48
A
3816.6338
15.3166
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)