WebMO Job Summary
385373: C8H6O3 piperonal 413 K, 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 Temperature=413
Method
B3LYP
Stoichiometry
C
8
H
6
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.26799811 Hartree
ZPE
0.124660 Hartree
Conditions
413.000K, 1.00000 atm
Internal Energy
-534.129002 Hartree
Enthalpy
-534.127694 Hartree
Free Energy
-534.193613 Hartree
C
v
41.429 cal/mol-K
Entropy
100.156 cal/mol-K
Dipole Moment
4.2936 Debye
Server
class (386956)
CPU time
3975.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-534.241000467
1
-534.266948372
2
-534.267892085
3
-534.267984804
4
-534.267997415
5
-534.267998110
6
-534.267998110
7
-534.267998110
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88420
0.09620655634
b
0.74969
0.02500696665
c
0.59734
0.01992511766
Partial Charges
Atom
Symbol
Charge
1
C
0.200007
2
O
-0.470042
3
C
0.267062
4
C
0.615751
5
C
-0.326648
6
C
-0.559295
7
C
0.567278
8
C
-0.241495
9
H
0.133371
10
C
0.161577
11
O
-0.414234
12
H
0.078255
13
H
0.094696
14
H
0.102942
15
O
-0.472975
16
H
0.131876
17
H
0.131876
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-45.9412
7.5827
2
A"
100.7203
4.0805
3
A'
182.1367
7.5130
4
A"
195.8184
5.8023
5
A"
227.8721
0.0027
6
A"
353.9996
0.9175
7
A'
377.1612
1.8772
8
A"
433.8532
6.4985
9
A'
462.4403
8.2549
10
A"
596.8277
6.5709
11
A'
599.5887
6.5948
12
A'
634.7789
29.4740
13
A'
736.5952
3.5872
14
A"
749.1554
0.0004
15
A'
797.5024
23.5258
16
A"
821.3119
38.9444
17
A'
831.4204
1.8379
18
A"
905.4720
14.6128
19
A"
937.0233
0.8428
20
A'
948.8781
49.3771
21
A'
959.7267
10.0374
22
A"
1021.0455
1.5847
23
A'
1058.8009
118.4329
24
A'
1112.2679
58.5705
25
A"
1135.5697
9.0834
26
A'
1145.1486
1.1331
27
A"
1202.2862
0.0016
28
A'
1210.1930
3.7111
29
A'
1278.3396
179.6728
30
A'
1287.5516
326.8768
31
A'
1382.0082
3.0240
32
A'
1432.3863
2.1271
33
A'
1432.6925
18.2664
34
A'
1474.8526
235.0949
35
A'
1519.3530
144.5173
36
A'
1545.9129
4.2017
37
A'
1631.2446
57.7397
38
A'
1655.3613
24.2082
39
A'
1750.4605
351.2347
40
A'
2886.1777
114.5753
41
A'
3036.5136
102.2754
42
A"
3088.1149
27.2996
43
A'
3170.0590
4.0508
44
A'
3203.1819
2.0747
45
A'
3207.7516
4.1298
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
It takes a long time to grow an old friend. -- John Leonard