WebMO Job Summary
385378: C8H6O3 piperonal 413 K conformer 1, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.26801446 Hartree
ZPE
0.124816 Hartree
Conditions
413.000K, 1.00000 atm
Internal Energy
-534.127703 Hartree
Enthalpy
-534.126395 Hartree
Free Energy
-534.195578 Hartree
C
v
43.405 cal/mol-K
Entropy
105.115 cal/mol-K
Dipole Moment
4.2648 Debye
Server
class (386961)
CPU time
6349.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-534.266738969
1
-534.267960697
2
-534.267853537
3
-534.267983164
4
-534.267998391
5
-534.268005801
6
-534.268012319
7
-534.268013977
8
-534.268014460
9
-534.268014460
10
-534.268014460
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88322
0.09617386706
b
0.75014
0.02502197704
c
0.59782
0.01994112874
Partial Charges
Atom
Symbol
Charge
1
C
0.196459
2
O
-0.463488
3
C
0.258030
4
C
0.602721
5
C
-0.321471
6
C
-0.556827
7
C
0.567952
8
C
-0.235552
9
H
0.133497
10
C
0.161043
11
O
-0.413990
12
H
0.078373
13
H
0.094789
14
H
0.103061
15
O
-0.467070
16
H
0.133213
17
H
0.129261
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
61.7738
7.2126
2
A
103.0315
6.7789
3
A
182.0957
7.4180
4
A
197.9125
4.9829
5
A
228.5893
0.0379
6
A
356.2762
1.1636
7
A
377.3913
1.8843
8
A
434.1436
6.4730
9
A
462.6035
8.4297
10
A
597.1426
6.2802
11
A
599.7263
7.0692
12
A
634.6905
29.4674
13
A
735.7239
3.3405
14
A
749.3484
0.1448
15
A
797.0987
24.1289
16
A
821.5948
38.3559
17
A
831.6266
2.4251
18
A
905.8106
14.7291
19
A
937.6138
0.9887
20
A
947.9650
50.4639
21
A
958.2848
8.8509
22
A
1021.2880
1.5765
23
A
1057.9817
118.6709
24
A
1111.5734
58.2232
25
A
1137.5670
8.7492
26
A
1145.3543
1.7895
27
A
1201.2134
3.7639
28
A
1214.3500
0.7974
29
A
1277.6285
229.1054
30
A
1286.5291
271.1804
31
A
1381.7447
3.1179
32
A
1430.7592
0.0097
33
A
1432.5628
20.4800
34
A
1474.5044
233.7175
35
A
1518.2980
135.2027
36
A
1544.2119
5.7614
37
A
1631.7669
56.8455
38
A
1655.1159
24.1532
39
A
1750.5360
350.3605
40
A
2886.2249
114.4437
41
A
3026.0439
100.2547
42
A
3101.4641
28.1645
43
A
3169.9263
4.0529
44
A
3203.2529
2.0475
45
A
3207.7659
4.0977
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.