WebMO Job Summary
262002: C8H8O3 vanillin 2, 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
-535.490397676 Hartree
ZPE
0.146107 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.334214 Hartree
Enthalpy
-535.333270 Hartree
Free Energy
-535.379811 Hartree
C
v
37.694 cal/mol-K
Entropy
97.955 cal/mol-K
Dipole Moment
5.3703 Debye
Server
class (262947)
CPU time
4917.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.490131659
1
-535.490375015
2
-535.490396510
3
-535.490397676
4
-535.490397676
5
-535.490397676
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.37992
0.07938558614
b
0.68090
0.02271237924
c
0.53122
0.01771959187
Partial Charges
Atom
Symbol
Charge
1
C
-0.123091
2
O
-0.555751
3
C
0.429378
4
C
-0.095960
5
C
-0.313111
6
C
0.698697
7
C
-0.471372
8
C
0.042101
9
H
0.093081
10
H
0.118395
11
C
0.137079
12
O
-0.410555
13
H
0.080361
14
H
0.102446
15
O
-0.471087
16
H
0.307745
17
H
0.144145
18
H
0.143749
19
H
0.143749
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
70.5394
0.9262
2
A"
104.3066
9.4368
3
A"
158.6671
0.8508
4
A'
170.1719
7.3661
5
A"
228.3516
0.2651
6
A'
240.2198
0.6189
7
A"
257.1504
6.1736
8
A'
347.9979
2.7698
9
A"
353.5789
2.6251
10
A'
384.7427
3.1064
11
A"
415.8315
102.7106
12
A"
465.3619
0.4715
13
A'
505.3048
12.3730
14
A'
594.0033
8.1645
15
A"
596.7104
2.7300
16
A'
639.7362
26.4058
17
A"
732.1323
0.3797
18
A'
767.7859
10.4020
19
A'
797.4295
61.5976
20
A"
819.5067
35.3725
21
A"
893.7822
17.0523
22
A"
952.0878
0.0469
23
A'
967.3908
21.8329
24
A"
1025.2885
1.2802
25
A'
1046.5029
57.2629
26
A'
1131.5425
144.7370
27
A"
1171.7243
0.7178
28
A'
1177.3082
30.6792
29
A'
1197.1204
13.0367
30
A'
1229.6476
33.5284
31
A'
1272.2788
122.3129
32
A'
1299.5394
430.4046
33
A'
1322.6621
32.5018
34
A'
1368.0041
88.7565
35
A'
1423.6590
5.3724
36
A'
1478.3529
15.5618
37
A'
1489.6029
19.4824
38
A"
1493.6223
10.2472
39
A'
1505.1460
26.6249
40
A'
1542.2094
118.2987
41
A'
1619.8749
92.4814
42
A'
1644.9816
123.4199
43
A'
1756.0070
307.2764
44
A'
2881.7757
121.7409
45
A'
3020.6576
46.6748
46
A"
3084.1631
24.3103
47
A'
3140.6633
14.3236
48
A'
3173.3090
2.7794
49
A'
3192.0217
1.0426
50
A'
3205.2293
5.5229
51
A'
3777.8920
100.8996
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE