WebMO Job Summary
556666: C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p), 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
9
O
2
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-498.784554874 Hartree
ZPE
0.160505 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-498.614525 Hartree
Enthalpy
-498.613581 Hartree
Free Energy
-498.659574 Hartree
C
v
36.900 cal/mol-K
Entropy
96.800 cal/mol-K
Dipole Moment
6.1652 Debye
Server
batch (569729)
CPU time
22246.8 sec
Geometry Sequence Energies
Step
Energy
0
-498.784087695
1
-498.784505698
2
-498.784541452
3
-498.784547461
4
-498.784553257
5
-498.784554300
6
-498.784554702
7
-498.784554835
8
-498.784554874
9
-498.784554874
10
-498.784554874
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.46872
0.08234763531
b
0.71349
0.02379946463
c
0.62794
0.02094582379
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
54.1031
0.7503
2
A
64.3816
4.2832
3
A
101.9762
2.8508
4
A
177.6314
10.1502
5
A
255.3389
18.3763
6
A
337.5740
2.4836
7
A
369.9748
3.5242
8
A
414.0469
0.7338
9
A
451.0197
5.6958
10
A
486.2846
28.2645
11
A
570.1789
294.6943
12
A
593.4214
12.7086
13
A
613.4512
31.5764
14
A
632.5904
2.2556
15
A
658.8623
29.0295
16
A
674.9006
10.0789
17
A
719.0878
66.6108
18
A
747.7351
19.9903
19
A
788.1080
26.3666
20
A
829.1991
38.8101
21
A
866.3212
1.2825
22
A
901.1496
5.9721
23
A
953.9751
3.3959
24
A
999.0101
0.8028
25
A
1017.4563
1.5538
26
A
1020.8930
0.1773
27
A
1047.6986
13.8693
28
A
1052.6754
36.5453
29
A
1106.8859
11.3725
30
A
1118.5637
25.5950
31
A
1176.4551
101.1769
32
A
1185.2074
6.2767
33
A
1208.6989
10.6647
34
A
1224.8683
324.5666
35
A
1288.0565
16.4595
36
A
1315.6135
5.9299
37
A
1367.0842
5.0938
38
A
1442.1112
22.7554
39
A
1477.7794
39.6942
40
A
1515.8759
754.9828
41
A
1530.8547
5.5092
42
A
1575.8262
572.2809
43
A
1611.7334
5.7772
44
A
1635.7950
4.0861
45
A
1659.9373
30.2357
46
A
3165.8467
0.9455
47
A
3170.1600
2.4775
48
A
3175.7638
0.1134
49
A
3183.1447
7.5119
50
A
3190.9799
18.6030
51
A
3198.2115
10.8748
52
A
3260.9132
2.1031
53
A
3583.9260
554.4984
54
A
3684.2571
384.4783
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER.