WebMO Job Summary
556644: C10H16O trans-1-decalone, 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
10
H
16
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-465.94529454 Hartree
ZPE
0.245924 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.689737 Hartree
Enthalpy
-465.688793 Hartree
Free Energy
-465.733967 Hartree
C
v
39.392 cal/mol-K
Entropy
95.076 cal/mol-K
Dipole Moment
2.8864 Debye
Server
batch (569707)
CPU time
5486.8 sec
Geometry Sequence Energies
Step
Energy
0
-465.940996394
1
-465.945114625
2
-465.944834571
3
-465.945272202
4
-465.945289477
5
-465.945293881
6
-465.945294540
7
-465.945294540
8
-465.945294540
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.72887
0.05766889573
b
0.94518
0.03152781115
c
0.65448
0.02183110290
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
78.1053
2.0729
2
A
120.3695
0.6436
3
A
155.8119
0.4141
4
A
255.6712
3.1980
5
A
259.0836
1.7913
6
A
298.0501
0.2844
7
A
340.9345
0.1334
8
A
379.4580
0.1007
9
A
391.5579
1.0613
10
A
416.5616
1.2962
11
A
458.2487
1.2292
12
A
502.7015
1.1886
13
A
542.1792
0.2334
14
A
577.7902
8.6875
15
A
652.4726
1.4601
16
A
784.2779
0.2093
17
A
825.7185
3.3638
18
A
843.1744
7.4813
19
A
858.0167
1.3874
20
A
868.5010
1.1947
21
A
873.7766
0.1329
22
A
899.2781
1.0287
23
A
925.5191
5.5643
24
A
970.6630
0.4570
25
A
999.4449
3.2271
26
A
1014.9538
1.2399
27
A
1044.6727
0.2858
28
A
1058.0263
9.1582
29
A
1072.0853
0.4727
30
A
1090.3808
1.4195
31
A
1101.1670
3.9650
32
A
1120.3595
10.4256
33
A
1156.5342
1.1524
34
A
1167.6327
4.7964
35
A
1200.4889
8.3789
36
A
1230.6323
26.5701
37
A
1254.0132
0.3834
38
A
1274.1328
1.4752
39
A
1282.3514
5.3038
40
A
1302.3726
0.6233
41
A
1324.4103
2.0282
42
A
1338.8592
7.4649
43
A
1344.3120
3.6325
44
A
1358.6455
5.6919
45
A
1384.6735
5.4899
46
A
1386.3281
0.6521
47
A
1391.5498
3.1926
48
A
1396.5837
4.0129
49
A
1399.4146
5.1361
50
A
1405.4714
5.3258
51
A
1416.1786
3.4987
52
A
1497.7794
6.2064
53
A
1511.0744
2.1222
54
A
1514.5751
2.0507
55
A
1517.7829
2.3034
56
A
1520.0938
10.5594
57
A
1528.6718
1.8846
58
A
1531.8386
0.0928
59
A
1808.0908
164.3358
60
A
2969.1274
5.3546
61
A
2989.5572
11.1119
62
A
3012.4850
3.4067
63
A
3019.0353
20.2376
64
A
3020.8789
46.4014
65
A
3024.6311
9.6190
66
A
3026.2044
38.2718
67
A
3038.4476
31.1648
68
A
3048.6350
14.8511
69
A
3060.2992
17.8686
70
A
3069.8092
83.6083
71
A
3071.9502
62.9027
72
A
3076.1986
64.7726
73
A
3083.0334
50.2032
74
A
3096.8073
35.9098
75
A
3117.6072
22.8488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM