WebMO Job Summary
378635: C6H12O pinacolone, Optimize + Vib Freq 12 proc + 10 - 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
12
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-311.09499316 Hartree
ZPE
0.169592 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-310.917169 Hartree
Enthalpy
-310.916225 Hartree
Free Energy
-310.957148 Hartree
C
v
30.674 cal/mol-K
Entropy
86.131 cal/mol-K
Dipole Moment
2.6987 Debye
Server
batch (389472)
CPU time
1205.9 sec
Geometry Sequence Energies
Step
Energy
0
-311.088644132
1
-311.094707850
2
-311.094972963
3
-311.094991801
4
-311.094993160
5
-311.094993160
6
-311.094993160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.16942
0.10572047146
b
2.27585
0.07591418461
c
1.89755
0.06329545488
Partial Charges
Atom
Symbol
Charge
1
C
0.009751
2
C
-0.431893
3
H
0.154259
4
H
0.154259
5
H
0.130485
6
C
-0.457439
7
H
0.144230
8
H
0.151572
9
H
0.154108
10
C
-0.457439
11
H
0.144230
12
H
0.154108
13
H
0.151572
14
C
0.461634
15
C
-0.541218
16
H
0.178911
17
H
0.169956
18
H
0.169956
19
O
-0.441041
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-67.0370
2.1418
2
A"
93.9322
0.5624
3
A"
193.2486
0.0520
4
A"
242.4124
0.0309
5
A'
252.6924
0.5970
6
A'
273.4680
2.3972
7
A"
296.5001
0.2453
8
A'
344.3210
2.0104
9
A'
366.0504
1.3044
10
A"
371.9036
0.0807
11
A'
458.9861
1.8529
12
A'
556.9280
7.9198
13
A"
613.3251
0.0060
14
A'
670.9113
4.4926
15
A'
839.0440
3.4376
16
A"
944.0497
0.6499
17
A'
947.7417
1.7793
18
A'
962.2956
15.5763
19
A"
974.4523
0.0177
20
A"
1007.6808
1.5404
21
A'
1066.3462
0.1313
22
A"
1083.5029
0.7552
23
A'
1166.3826
70.3207
24
A"
1239.7908
2.0733
25
A'
1257.7457
2.3740
26
A'
1305.8290
9.6835
27
A'
1413.7149
30.8241
28
A"
1423.3269
2.6925
29
A'
1427.6440
7.9618
30
A'
1457.0520
2.9689
31
A'
1497.0371
10.6853
32
A"
1503.4012
6.3780
33
A"
1512.8483
3.1857
34
A'
1513.4649
0.1505
35
A"
1519.4156
3.7854
36
A"
1533.5864
0.9595
37
A'
1537.5700
5.8073
38
A'
1546.9052
18.4694
39
A'
1800.5577
139.5880
40
A"
3044.4559
26.4158
41
A'
3046.8898
14.1088
42
A'
3058.2026
19.9023
43
A'
3061.5536
4.0636
44
A"
3110.0253
1.7694
45
A'
3111.8783
23.6477
46
A"
3115.0058
21.9295
47
A'
3122.5058
57.5190
48
A"
3123.5772
2.2442
49
A'
3126.6167
38.1898
50
A"
3139.7882
23.9320
51
A'
3165.8890
10.8640
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABALONE: AN EXPRESSION OF DISBELIEF.