WebMO Job Summary
262004: C8H8O3 vanillin 4, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.483838012 Hartree
ZPE
0.145728 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.327908 Hartree
Enthalpy
-535.326964 Hartree
Free Energy
-535.373687 Hartree
C
v
37.972 cal/mol-K
Entropy
98.338 cal/mol-K
Dipole Moment
3.4350 Debye
Server
class (262949)
CPU time
5328 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.482333585
1
-535.483752334
2
-535.483829955
3
-535.483837145
4
-535.483838012
5
-535.483838012
6
-535.483838012
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.33506
0.07788921761
b
0.68372
0.02280644432
c
0.53065
0.01770057871
Partial Charges
Atom
Symbol
Charge
1
C
-0.128578
2
O
-0.461176
3
C
0.521857
4
C
0.015466
5
C
-0.489145
6
C
0.638592
7
C
-0.491738
8
C
0.057533
9
H
0.094029
10
H
0.117940
11
C
0.126263
12
O
-0.410734
13
H
0.073623
14
H
0.077519
15
O
-0.442532
16
H
0.273926
17
H
0.145359
18
H
0.140898
19
H
0.140898
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
76.1694
0.3518
2
A"
109.3333
12.1950
3
A"
154.3282
0.1688
4
A'
170.2260
7.0900
5
A"
235.4661
0.0799
6
A'
243.0642
5.3190
7
A"
256.1568
22.3260
8
A"
281.0260
72.7431
9
A'
348.5834
2.6106
10
A"
354.7215
12.9705
11
A'
382.4635
0.6775
12
A"
467.7106
1.9066
13
A'
504.3732
14.7905
14
A'
591.4720
21.8645
15
A"
594.8900
5.6978
16
A'
643.6876
16.2989
17
A"
736.0139
0.6840
18
A'
770.1435
2.8724
19
A'
796.9675
48.3806
20
A"
825.8229
31.4852
21
A"
865.9264
21.3386
22
A"
954.5835
0.0005
23
A'
970.3642
16.1716
24
A"
1022.2207
0.9605
25
A'
1049.1832
50.8661
26
A'
1130.5158
147.3486
27
A"
1169.9524
0.9505
28
A'
1183.3606
190.7008
29
A'
1186.4333
64.1681
30
A'
1211.4000
7.7875
31
A'
1286.4249
118.9897
32
A'
1315.2040
317.9662
33
A'
1323.5387
10.9411
34
A'
1364.5307
119.9373
35
A'
1420.7282
24.0704
36
A'
1465.7381
51.9667
37
A'
1478.1128
10.3658
38
A"
1495.7649
9.6121
39
A'
1502.9831
34.9796
40
A'
1557.0158
67.6572
41
A'
1621.3209
57.7562
42
A'
1633.6873
197.5457
43
A'
1754.2057
327.8231
44
A'
2870.0420
130.7708
45
A'
3013.1212
51.1267
46
A"
3073.8622
28.9070
47
A'
3137.0960
12.0484
48
A'
3138.5126
15.8639
49
A'
3192.5145
0.4239
50
A'
3208.5138
5.7522
51
A'
3827.5059
69.0084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON