WebMO Job Summary
608501: 2,5-dimethyloxolane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-311.089557422 Hartree
ZPE
0.173609 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-310.908323 Hartree
Enthalpy
-310.907378 Hartree
Free Energy
-310.948162 Hartree
C
v
28.036 cal/mol-K
Entropy
85.836 cal/mol-K
Dipole Moment
1.3114 Debye
Server
short (2739499)
CPU time
773.2 sec
Geometry Sequence Energies
Step
Energy
0
-311.075936151
1
-311.088048979
2
-311.089349282
3
-311.089538959
4
-311.089556565
5
-311.089557422
6
-311.089557422
7
-311.089557422
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.80918
0.16041697753
b
2.01623
0.06725419357
c
1.56962
0.05235688751
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
36.7477
0.0114
2
A'
129.9327
2.0162
3
A'
233.1837
0.3271
4
A"
240.0546
0.0170
5
A'
279.1164
1.3665
6
A"
358.3801
0.7127
7
A"
456.3269
1.9022
8
A'
474.0113
1.7247
9
A'
599.8458
4.2770
10
A"
616.2013
0.0134
11
A'
826.6125
2.1461
12
A'
837.8528
1.1511
13
A"
878.4361
6.8981
14
A'
892.7777
11.6323
15
A"
952.6700
6.3792
16
A"
972.4742
21.7902
17
A'
1000.4541
0.4372
18
A'
1035.6824
6.0055
19
A'
1119.1494
9.1976
20
A"
1119.9385
60.1797
21
A"
1149.4350
64.2755
22
A"
1175.6630
3.5771
23
A'
1194.4106
21.1563
24
A'
1241.1854
5.1517
25
A"
1277.4797
3.1728
26
A'
1300.5727
0.9338
27
A"
1322.4934
0.5128
28
A"
1360.3402
24.2101
29
A'
1397.7110
21.7547
30
A"
1402.0259
11.0828
31
A'
1421.3750
0.0623
32
A"
1436.6281
14.6231
33
A'
1449.9709
8.7173
34
A"
1513.3884
0.0459
35
A'
1515.2798
5.2521
36
A"
1517.1628
0.1546
37
A"
1529.2539
1.4437
38
A'
1530.4169
4.9318
39
A'
1539.5539
3.9845
40
A"
2951.8789
13.3272
41
A'
2959.4548
117.9272
42
A"
3052.7683
16.6483
43
A'
3053.3461
10.4144
44
A"
3059.9794
41.1806
45
A'
3071.4438
30.9039
46
A"
3098.2231
1.7527
47
A'
3117.2943
28.0241
48
A"
3123.3460
19.9373
49
A'
3124.1034
60.9442
50
A"
3129.5522
0.2760
51
A'
3130.1221
57.6018
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.