WebMO Job Summary
262357: C6H14O (R)-3,3-dimethyl-2-butanol, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-312.400360532 Hartree
ZPE
0.191468 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-312.199491 Hartree
Enthalpy
-312.198547 Hartree
Free Energy
-312.241589 Hartree
C
v
35.387 cal/mol-K
Entropy
90.590 cal/mol-K
Dipole Moment
1.5465 Debye
Server
class (263302)
CPU time
5235.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-312.385889347
1
-312.398392407
2
-312.400027904
3
-312.400323686
4
-312.400347556
5
-312.400358817
6
-312.400360396
7
-312.400360532
8
-312.400360532
9
-312.400360532
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.07685
0.10263266863
b
2.22143
0.07409892880
c
1.85150
0.06175939223
Partial Charges
Atom
Symbol
Charge
1
C
-0.520571
2
C
0.188805
3
C
0.444913
4
C
-0.469572
5
H
0.114020
6
H
0.143147
7
H
0.108689
8
C
-0.503627
9
H
0.113832
10
H
0.110661
11
H
0.147732
12
C
-0.475709
13
H
0.118589
14
H
0.114030
15
H
0.118535
16
O
-0.455119
17
H
0.262438
18
H
0.074574
19
H
0.123923
20
H
0.131960
21
H
0.108749
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
77.0601
2.4802
2
A
201.6225
0.7431
3
A
239.1684
62.3522
4
A
241.9720
13.7151
5
A
248.3848
25.9963
6
A
255.2408
2.6442
7
A
270.4509
0.5802
8
A
292.2776
1.9758
9
A
350.3659
0.9594
10
A
360.9931
2.6598
11
A
386.3768
0.8968
12
A
445.6217
1.1143
13
A
478.0057
5.4826
14
A
557.6279
4.5432
15
A
708.9699
2.9580
16
A
844.2508
0.6696
17
A
914.9224
30.3499
18
A
932.3209
0.7422
19
A
938.8851
0.2105
20
A
965.5074
0.0678
21
A
1008.3882
2.2011
22
A
1023.2168
14.0407
23
A
1051.3817
10.8807
24
A
1104.2850
24.8713
25
A
1120.8082
46.3140
26
A
1199.4674
27.4009
27
A
1239.0199
6.7278
28
A
1258.5785
6.8235
29
A
1304.2863
12.5163
30
A
1372.0092
3.9045
31
A
1396.3397
4.2508
32
A
1399.4409
2.5340
33
A
1402.3137
11.5717
34
A
1410.1642
20.8467
35
A
1434.7244
10.0837
36
A
1480.0449
0.3529
37
A
1488.6790
1.6790
38
A
1494.2257
0.9159
39
A
1497.2328
6.9967
40
A
1499.2869
8.7321
41
A
1508.8205
2.8245
42
A
1511.3359
3.9469
43
A
1525.2870
15.2925
44
A
2955.2719
48.8413
45
A
3016.5257
19.4729
46
A
3020.7386
49.2567
47
A
3023.6799
34.2449
48
A
3030.0736
7.7889
49
A
3071.2500
4.5312
50
A
3076.1303
13.9165
51
A
3079.6031
4.6399
52
A
3079.9992
92.5664
53
A
3089.7247
50.9971
54
A
3104.9941
15.4369
55
A
3110.8815
18.8352
56
A
3112.3815
25.1706
57
A
3833.9268
22.6568
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.