WebMO Job Summary
610659: C6H10O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-309.820482163 Hartree
ZPE
0.147293 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.664803 Hartree
Enthalpy
-309.663859 Hartree
Free Energy
-309.705945 Hartree
C
v
29.573 cal/mol-K
Entropy
88.576 cal/mol-K
Dipole Moment
1.6681 Debye
Server
default (2770063)
CPU time
1949.8 sec
Geometry Sequence Energies
Step
Energy
0
-309.364983698
1
-309.733799496
2
-309.803377967
3
-309.803787104
4
-309.800598228
5
-309.815843450
6
-309.818633122
7
-309.820244943
8
-309.820447158
9
-309.820465269
10
-309.820469840
11
-309.820474220
12
-309.820479608
13
-309.820481065
14
-309.820482163
15
-309.820482163
16
-309.820482163
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.09175
0.13648608865
b
1.55133
0.05174679878
c
1.29632
0.04324058079
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
94.3551
0.4557
2
A
121.8230
14.5139
3
A
134.5121
2.5661
4
A
188.6772
52.3615
5
A
216.0563
8.7161
6
A
250.8760
18.1278
7
A
311.3257
34.7592
8
A
378.9309
4.4007
9
A
536.0994
0.6454
10
A
547.9406
6.5412
11
A
633.7876
7.2697
12
A
785.0466
2.2573
13
A
824.9068
0.2402
14
A
918.0748
0.5231
15
A
934.4917
45.0054
16
A
957.8745
2.1609
17
A
962.8259
29.1490
18
A
1009.9012
5.6581
19
A
1044.1078
10.7109
20
A
1063.5487
7.1942
21
A
1130.6438
2.2560
22
A
1174.8667
113.3965
23
A
1210.0448
43.6954
24
A
1232.4460
80.5545
25
A
1287.7236
28.0795
26
A
1345.8267
0.5160
27
A
1370.4676
24.0843
28
A
1388.4824
33.0192
29
A
1405.0691
14.2246
30
A
1414.1018
3.3458
31
A
1473.3657
0.9329
32
A
1504.2181
7.4209
33
A
1517.9787
3.5690
34
A
1733.2247
10.5442
35
A
1783.0584
52.6335
36
A
3008.6828
26.2501
37
A
3010.9638
17.3340
38
A
3032.2555
45.2643
39
A
3036.1288
46.7992
40
A
3132.4593
29.9677
41
A
3162.8063
16.1503
42
A
3167.2123
6.8642
43
A
3183.3113
19.0180
44
A
3243.7080
18.3054
45
A
3790.1277
56.0546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND."