WebMO Job Summary
513723: C9H11O2(+1), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
11
O
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-499.767136441 Hartree
ZPE
0.184577 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-499.571687 Hartree
Enthalpy
-499.570742 Hartree
Free Energy
-499.619528 Hartree
C
v
39.559 cal/mol-K
Entropy
102.679 cal/mol-K
Dipole Moment
4.1412 Debye
Server
batch (526763)
CPU time
2010.9 sec
Geometry Sequence Energies
Step
Energy
0
-499.767136441
1
-499.767136441
2
-499.767136441
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.42640
0.14764881110
b
0.46888
0.01564015330
c
0.42630
0.01421983738
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
56.3333
2.7793
2
A
69.2795
0.0080
3
A
122.2532
0.7923
4
A
128.5902
0.1018
5
A
168.0560
12.2948
6
A
189.1504
0.0134
7
A
237.2534
0.0871
8
A
238.8547
3.4028
9
A
326.9074
15.1054
10
A
354.6858
7.0675
11
A
418.9088
2.4571
12
A
434.3877
0.9128
13
A
481.1073
14.7864
14
A
526.2013
12.7204
15
A
600.3676
15.2499
16
A
634.8877
9.3722
17
A
735.0522
0.5761
18
A
789.9419
1.5872
19
A
820.4831
4.5587
20
A
867.2358
58.1476
21
A
871.3419
43.8638
22
A
968.5902
101.3027
23
A
971.5878
0.9202
24
A
1001.5761
1.3600
25
A
1006.9549
0.9333
26
A
1010.2829
1.9298
27
A
1026.4422
89.0774
28
A
1160.7617
5.3441
29
A
1173.8265
0.9145
30
A
1178.5966
0.3465
31
A
1186.1962
70.9246
32
A
1210.4376
182.3611
33
A
1214.7329
54.0005
34
A
1306.6840
0.3034
35
A
1345.6434
32.1379
36
A
1373.9762
907.6405
37
A
1391.1268
19.4872
38
A
1409.2285
76.8973
39
A
1479.2672
201.3296
40
A
1495.1789
10.0939
41
A
1498.4507
11.6645
42
A
1516.0221
95.9538
43
A
1522.5561
27.6001
44
A
1524.1495
43.0988
45
A
1524.2874
14.0002
46
A
1560.5999
324.1850
47
A
1573.6890
85.5576
48
A
1648.9766
538.3026
49
A
1675.3176
392.0666
50
A
3071.6377
21.6771
51
A
3088.1755
13.1065
52
A
3153.4474
11.0816
53
A
3153.9820
3.3184
54
A
3189.2347
2.8892
55
A
3202.7545
0.3913
56
A
3204.7523
0.7164
57
A
3207.0655
2.7372
58
A
3229.8825
0.5849
59
A
3242.2317
1.2537
60
A
3250.5310
0.8148
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.