WebMO Job Summary
105288: C7H12O cycloheptanone C1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
7
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-349.304053741 Hartree
ZPE
0.179373 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-349.116930 Hartree
Enthalpy
-349.115986 Hartree
Free Energy
-349.156875 Hartree
C
v
29.614 cal/mol-K
Entropy
86.059 cal/mol-K
Dipole Moment
3.2461 Debye
Server
class (106044)
CPU time
4783.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-349.280966389
1
-349.298224910
2
-349.302124499
3
-349.303805826
4
-349.303853746
5
-349.304029567
6
-349.304046160
7
-349.304050299
8
-349.304053310
9
-349.304053741
10
-349.304053741
11
-349.304053741
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.59702
0.08662726265
b
2.09945
0.07003011397
c
1.40980
0.04702586614
Partial Charges
Atom
Symbol
Charge
1
C
-0.310013
2
C
0.422666
3
C
-0.251406
4
C
-0.229574
5
C
-0.159651
6
C
-0.192242
7
C
-0.219508
8
H
0.108054
9
H
0.119524
10
H
0.098438
11
H
0.105640
12
H
0.101191
13
H
0.112186
14
H
0.108173
15
H
0.119554
16
H
0.127858
17
H
0.109814
18
O
-0.420267
19
H
0.118578
20
H
0.130985
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
83.4360
2.9787
2
A
126.3776
2.6912
3
A
154.3863
0.9576
4
A
287.7870
0.5113
5
A
305.7536
0.0682
6
A
386.1686
0.5355
7
A
444.3527
0.6433
8
A
485.5909
2.1374
9
A
534.5602
9.4646
10
A
662.0065
0.6260
11
A
741.8450
1.7724
12
A
772.0098
1.2329
13
A
798.9299
2.7458
14
A
842.6666
5.4466
15
A
872.6352
0.5689
16
A
934.0606
1.1899
17
A
945.5419
5.2621
18
A
984.1171
4.3599
19
A
1018.1490
0.8484
20
A
1036.0341
3.5898
21
A
1068.4526
0.2616
22
A
1107.8265
1.2648
23
A
1163.8052
32.9269
24
A
1181.9794
10.6766
25
A
1209.5330
2.7943
26
A
1238.3844
0.2800
27
A
1262.3751
21.7603
28
A
1283.9283
2.3383
29
A
1304.0784
1.2616
30
A
1344.6717
8.5314
31
A
1351.9365
7.5595
32
A
1374.7696
2.6397
33
A
1384.4509
4.0103
34
A
1388.3056
1.1523
35
A
1393.6392
4.2711
36
A
1478.3358
2.2484
37
A
1486.5141
1.5909
38
A
1489.1937
6.1487
39
A
1496.0456
8.8379
40
A
1503.9723
18.4487
41
A
1508.7873
1.3601
42
A
1768.3279
201.6808
43
A
3003.8862
11.9808
44
A
3013.5775
19.8211
45
A
3015.8955
15.1479
46
A
3018.8629
11.7393
47
A
3025.5866
14.5927
48
A
3043.8132
5.6864
49
A
3045.4203
55.4356
50
A
3052.7992
70.4126
51
A
3056.7966
28.4791
52
A
3068.0974
37.8777
53
A
3090.0619
17.1464
54
A
3095.2140
31.4199
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A great many people think they are thinking when they are merely rearranging their prejudices. -- William James