WebMO Job Summary
273841: C5H12O 2-pentanol, Optimize + Vib Freq - Gaussian
Raw Output
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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
5
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-273.078756571 Hartree
ZPE
0.164151 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-272.906447 Hartree
Enthalpy
-272.905503 Hartree
Free Energy
-272.946577 Hartree
C
v
28.889 cal/mol-K
Entropy
86.446 cal/mol-K
Dipole Moment
1.5984 Debye
Server
class (274785)
CPU time
2637.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-273.066973328
1
-273.078044506
2
-273.078686758
3
-273.078754011
4
-273.078756415
5
-273.078756571
6
-273.078756571
7
-273.078756571
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.23040
0.24118018339
b
1.72659
0.05759284311
c
1.50225
0.05010966620
Partial Charges
Atom
Symbol
Charge
1
C
-0.519603
2
C
0.176385
3
C
-0.096543
4
C
-0.077043
5
C
-0.519542
6
H
0.113531
7
H
0.108862
8
H
0.114447
9
H
0.130343
10
H
0.090189
11
H
0.098419
12
H
0.113086
13
O
-0.417914
14
H
0.252896
15
H
0.074841
16
H
0.106036
17
H
0.130628
18
H
0.120981
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
83.9748
0.5682
2
A
110.5871
2.9735
3
A
174.3664
1.4531
4
A
241.3085
5.5719
5
A
245.4039
0.9898
6
A
264.1905
101.8395
7
A
329.1917
5.0397
8
A
378.7338
0.8340
9
A
478.1163
7.1389
10
A
487.0366
6.1298
11
A
749.7781
1.1599
12
A
834.9767
12.7512
13
A
873.8248
2.5811
14
A
895.4924
5.2165
15
A
959.3441
18.1210
16
A
1010.9321
8.4063
17
A
1038.8452
3.4693
18
A
1064.0518
4.7465
19
A
1089.7357
46.1785
20
A
1157.6603
7.8126
21
A
1162.5779
25.6491
22
A
1243.2826
12.8131
23
A
1299.2774
22.6683
24
A
1306.6752
6.1059
25
A
1334.3424
1.6991
26
A
1371.3305
8.4192
27
A
1390.4297
1.3757
28
A
1408.4413
13.6934
29
A
1413.1173
4.3294
30
A
1425.1196
10.6516
31
A
1475.6567
1.3739
32
A
1493.1250
6.9191
33
A
1495.8215
0.9374
34
A
1496.9859
4.8086
35
A
1500.3396
6.3640
36
A
1511.0038
6.7817
37
A
2957.1557
41.2267
38
A
3003.0437
1.7121
39
A
3009.8895
31.8629
40
A
3015.7369
52.7591
41
A
3018.1269
24.9236
42
A
3038.7468
23.7550
43
A
3058.0980
0.3799
44
A
3075.0202
32.9007
45
A
3079.5456
46.3354
46
A
3081.7949
56.9409
47
A
3092.4003
39.2966
48
A
3829.1926
21.9614
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE