WebMO Job Summary
262355: C6H14O 3,3-dimethyl-1-butanol, 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
Method
B3LYP
Stoichiometry
C
6
H
14
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-312.396288119 Hartree
ZPE
0.192006 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-312.194805 Hartree
Enthalpy
-312.193861 Hartree
Free Energy
-312.237821 Hartree
C
v
34.673 cal/mol-K
Entropy
92.522 cal/mol-K
Dipole Moment
1.5920 Debye
Server
class (263300)
CPU time
2778.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-312.381317003
1
-312.394640040
2
-312.395996617
3
-312.396273119
4
-312.396287175
5
-312.396288119
6
-312.396288119
7
-312.396288119
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.11717
0.13733400858
b
1.40057
0.04671798648
c
1.38073
0.04605619532
Partial Charges
Atom
Symbol
Charge
1
C
-0.125388
2
C
-0.229840
3
C
0.466841
4
C
-0.455452
5
H
0.116808
6
H
0.119626
7
H
0.111231
8
C
-0.492855
9
H
0.116095
10
H
0.119135
11
H
0.119135
12
C
-0.455452
13
H
0.116808
14
H
0.111231
15
H
0.119626
16
H
0.110076
17
H
0.110076
18
O
-0.430571
19
H
0.257712
20
H
0.097578
21
H
0.097578
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
62.3019
11.4996
2
A"
106.1331
0.0808
3
A'
189.3181
2.1833
4
A"
225.6841
8.2571
5
A"
246.9635
100.8141
6
A'
264.6669
0.0003
7
A"
274.2870
0.5429
8
A'
328.7888
4.4752
9
A"
333.0423
0.0149
10
A'
342.2378
0.7363
11
A"
417.0235
0.0350
12
A'
435.8679
4.8904
13
A'
504.4823
3.6001
14
A'
751.6014
3.5954
15
A"
795.9076
0.1343
16
A'
911.5562
9.6410
17
A"
928.6536
0.1221
18
A'
937.8230
5.1840
19
A"
962.2436
0.0192
20
A"
993.6134
0.0002
21
A'
1007.3471
4.8995
22
A'
1040.1684
103.1689
23
A'
1062.4374
0.5432
24
A"
1097.4571
0.2663
25
A'
1205.0210
7.3629
26
A"
1213.6587
3.8445
27
A'
1254.8896
17.8346
28
A'
1271.9070
21.8549
29
A"
1281.5850
1.8527
30
A"
1338.8708
0.1955
31
A'
1353.9131
13.2745
32
A'
1401.3462
8.9278
33
A"
1402.2939
9.7181
34
A'
1432.6197
2.9649
35
A'
1448.8472
2.6207
36
A"
1483.9905
0.1054
37
A'
1484.9849
0.3873
38
A"
1488.7993
0.2961
39
A'
1493.9021
0.5755
40
A"
1509.2972
6.0659
41
A'
1511.6227
8.3824
42
A'
1517.7957
17.0110
43
A'
1527.5281
1.1272
44
A'
2991.7795
29.7600
45
A'
3012.6462
15.5898
46
A"
3012.9995
7.7517
47
A'
3015.6670
60.6521
48
A"
3019.6819
46.2087
49
A'
3024.2550
7.0944
50
A"
3055.5315
37.5421
51
A"
3072.8035
3.0652
52
A'
3072.9112
1.7455
53
A"
3077.6392
36.2607
54
A'
3080.0571
86.6837
55
A"
3080.7083
26.0538
56
A'
3084.2993
69.8220
57
A'
3837.4310
29.8549
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967