WebMO Job Summary
385377: C8H6O3 piperonal conformer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.268014459 Hartree
ZPE
0.124817 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-534.134644 Hartree
Enthalpy
-534.133700 Hartree
Free Energy
-534.177509 Hartree
C
v
32.191 cal/mol-K
Entropy
92.206 cal/mol-K
Dipole Moment
4.2648 Debye
Server
class (386960)
CPU time
6356.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-534.266634676
1
-534.267949819
2
-534.267816460
3
-534.267978494
4
-534.267995420
5
-534.268004620
6
-534.268011844
7
-534.268013929
8
-534.268014459
9
-534.268014459
10
-534.268014459
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88321
0.09617353349
b
0.75014
0.02502197704
c
0.59782
0.01994112874
Partial Charges
Atom
Symbol
Charge
1
C
0.196448
2
O
-0.463475
3
C
0.258014
4
C
0.602695
5
C
-0.321463
6
C
-0.556821
7
C
0.567955
8
C
-0.235540
9
H
0.133497
10
C
0.161042
11
O
-0.413990
12
H
0.078373
13
H
0.094789
14
H
0.103061
15
O
-0.467058
16
H
0.129259
17
H
0.133215
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
61.9110
7.2048
2
A
103.0446
6.7916
3
A
182.0960
7.4178
4
A
197.9169
4.9808
5
A
228.5918
0.0380
6
A
356.2801
1.1642
7
A
377.3924
1.8842
8
A
434.1446
6.4730
9
A
462.6045
8.4300
10
A
597.1430
6.2794
11
A
599.7278
7.0697
12
A
634.6904
29.4676
13
A
735.7197
3.3396
14
A
749.3484
0.1451
15
A
797.0973
24.1292
16
A
821.5955
38.3545
17
A
831.6286
2.4259
18
A
905.8099
14.7296
19
A
937.6150
0.9891
20
A
947.9536
50.4700
21
A
958.2797
8.8454
22
A
1021.2888
1.5764
23
A
1057.9734
118.6707
24
A
1111.5756
58.2238
25
A
1137.5711
8.7476
26
A
1145.3548
1.7910
27
A
1201.2138
3.7687
28
A
1214.3598
0.7963
29
A
1277.6282
229.1156
30
A
1286.5298
271.1428
31
A
1381.7445
3.1186
32
A
1430.7581
0.0097
33
A
1432.5633
20.4781
34
A
1474.5047
233.7150
35
A
1518.2971
135.2043
36
A
1544.2097
5.7670
37
A
1631.7683
56.8413
38
A
1655.1157
24.1579
39
A
1750.5345
350.3585
40
A
2886.2237
114.4440
41
A
3026.0089
100.2512
42
A
3101.4715
28.1627
43
A
3169.9253
4.0530
44
A
3203.2535
2.0477
45
A
3207.7681
4.0975
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE