WebMO Job Summary
124507: Piperonaldehyde, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-534.060040968 Hartree
ZPE
0.126892 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-533.924795 Hartree
Enthalpy
-533.923851 Hartree
Free Energy
-533.966925 Hartree
C
v
31.680 cal/mol-K
Entropy
90.656 cal/mol-K
Dipole Moment
3.8641 Debye
Server
batch (126946)
CPU time
16409.4 sec
Geometry Sequence Energies
Step
Energy
0
-534.058635246
1
-534.059965532
2
-534.059020108
3
-534.060012867
4
-534.060036618
5
-534.060039593
6
-534.060040041
7
-534.060040733
8
-534.060040936
9
-534.060040968
10
-534.060040968
11
-534.060040968
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.89302
0.09650075987
b
0.75780
0.02527748713
c
0.60358
0.02013326166
Partial Charges
Atom
Symbol
Charge
1
C
0.095991
2
O
-0.351369
3
C
0.284264
4
C
0.544873
5
C
-0.438522
6
C
-0.670891
7
C
0.513032
8
C
-0.177934
9
H
0.174586
10
C
0.052461
11
O
-0.380855
12
H
0.115527
13
H
0.136638
14
H
0.140657
15
O
-0.353885
16
H
0.155833
17
H
0.159595
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
96.6088
0.5694
2
A
118.1371
16.9580
3
A
187.5301
7.8204
4
A
205.5165
4.1714
5
A
233.6022
0.1912
6
A
366.3971
1.8003
7
A
381.0297
1.7489
8
A
433.7159
6.7276
9
A
466.4983
8.0977
10
A
601.5549
5.4116
11
A
604.0070
6.9968
12
A
639.3105
31.3150
13
A
746.3038
3.0047
14
A
757.9945
0.3694
15
A
805.3854
27.3395
16
A
833.5558
40.2224
17
A
846.1958
6.5980
18
A
916.3705
14.3210
19
A
951.7450
1.3887
20
A
968.6078
17.9080
21
A
1024.3709
41.8438
22
A
1039.7996
1.5988
23
A
1096.8592
115.1654
24
A
1128.6055
44.8353
25
A
1151.3810
7.7757
26
A
1159.3373
6.9797
27
A
1212.3303
4.2832
28
A
1239.4270
0.8792
29
A
1284.4237
4.7477
30
A
1298.9589
427.0139
31
A
1394.1750
4.0771
32
A
1439.6176
32.4941
33
A
1442.1341
5.6199
34
A
1499.6934
237.7135
35
A
1540.9911
123.1809
36
A
1557.5774
46.2568
37
A
1676.8361
43.2676
38
A
1697.6685
13.7830
39
A
1823.9090
345.4301
40
A
2965.4535
84.4390
41
A
3076.9696
84.5516
42
A
3170.8174
16.9039
43
A
3182.3139
1.2412
44
A
3215.5867
5.1338
45
A
3219.7465
1.1327
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU