WebMO Job Summary
261999: C8H8O3 vanillin 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
-535.490619539 Hartree
ZPE
0.146116 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.334449 Hartree
Enthalpy
-535.333505 Hartree
Free Energy
-535.379987 Hartree
C
v
37.670 cal/mol-K
Entropy
97.829 cal/mol-K
Dipole Moment
6.7043 Debye
Server
class (262944)
CPU time
5968.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.435359441
1
-535.476945511
2
-535.490157879
3
-535.490587637
4
-535.490616641
5
-535.490619539
6
-535.490619539
7
-535.490619539
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.49930
0.08336767431
b
0.68058
0.02270170519
c
0.53675
0.01790405281
Partial Charges
Atom
Symbol
Charge
1
C
-0.129550
2
O
-0.552924
3
C
0.420649
4
C
0.066135
5
C
-0.099328
6
C
0.741691
7
C
-0.837701
8
C
-0.005012
9
H
0.091640
10
H
0.090151
11
C
0.147798
12
O
-0.413527
13
H
0.077551
14
H
0.131927
15
O
-0.470541
16
H
0.309823
17
H
0.144729
18
H
0.143244
19
H
0.143244
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
64.5941
0.0567
2
A"
110.7712
7.5046
3
A'
172.8748
2.4120
4
A"
183.7573
1.9207
5
A"
212.2343
2.8348
6
A'
228.0088
3.5890
7
A"
240.1423
0.2665
8
A'
328.2562
3.4152
9
A"
380.9576
4.9012
10
A"
416.1613
102.7786
11
A'
441.1670
13.6657
12
A"
462.5036
0.0084
13
A'
517.8369
10.2814
14
A'
559.9961
11.2460
15
A"
601.3243
2.6986
16
A'
646.4362
21.6822
17
A"
727.6988
0.0005
18
A'
764.4439
27.2676
19
A'
774.0517
20.8089
20
A"
806.2051
39.3923
21
A"
912.1079
12.2574
22
A"
929.7747
3.6544
23
A'
988.5634
14.6576
24
A"
1022.5642
1.5235
25
A'
1048.2217
62.3125
26
A'
1145.8941
155.3055
27
A'
1168.7160
22.6291
28
A"
1171.8106
0.7018
29
A'
1197.1166
12.9411
30
A'
1228.9647
40.3274
31
A'
1265.2814
121.0271
32
A'
1295.4554
363.3033
33
A'
1317.4483
111.4754
34
A'
1378.9158
33.3136
35
A'
1429.0070
6.1953
36
A'
1476.2827
51.0564
37
A'
1492.7191
102.6018
38
A"
1493.4532
10.2987
39
A'
1505.6924
4.8989
40
A'
1538.7543
141.4793
41
A'
1617.6518
47.3263
42
A'
1648.9055
108.6915
43
A'
1754.8057
334.3143
44
A'
2878.2712
117.3868
45
A'
3020.0119
47.6800
46
A"
3083.2759
24.5909
47
A'
3140.7623
14.1797
48
A'
3168.1718
4.5398
49
A'
3197.9196
2.5439
50
A'
3203.1692
7.2015
51
A'
3778.2169
103.0521
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592.