WebMO Job Summary
262015: C8H8O3 vanillin 8 C1, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.482136613 Hartree
ZPE
0.145490 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.326284 Hartree
Enthalpy
-535.325340 Hartree
Free Energy
-535.373011 Hartree
C
v
37.969 cal/mol-K
Entropy
100.331 cal/mol-K
Dipole Moment
2.6925 Debye
Server
class (262960)
CPU time
32749.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.481003671
1
-535.481266502
2
-535.480826505
3
-535.481371939
4
-535.481530184
5
-535.481083230
6
-535.481869942
7
-535.481964033
8
-535.482080242
9
-535.482103977
10
-535.482108101
11
-535.482110771
12
-535.482113540
13
-535.482115672
14
-535.482116868
15
-535.482117744
16
-535.482118014
17
-535.441406999
18
-535.481270728
19
-535.482118254
20
-535.479383744
21
-535.443889659
22
-535.436433827
23
-535.482118257
24
-535.470461594
25
-535.481935192
26
-535.482119184
27
-535.472774110
28
-535.447877692
29
-535.436975893
30
-535.482119995
31
-535.479289247
32
-535.482110293
33
-535.482120182
34
-535.482118844
35
-535.481660869
36
-535.482087545
37
-535.482120279
38
-535.482121617
39
-535.482113559
40
-535.482126055
41
-535.482130960
42
-535.482133697
43
-535.482126482
44
-535.482020253
45
-535.482129739
46
-535.482135370
47
-535.482136363
48
-535.482136485
49
-535.482136353
50
-535.482136603
51
-535.482136613
52
-535.482136613
53
-535.482136613
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.59752
0.08664394086
b
0.67783
0.02260997506
c
0.55282
0.01844009031
Partial Charges
Atom
Symbol
Charge
1
C
-0.166072
2
O
-0.419990
3
C
0.391758
4
C
0.285053
5
C
-0.431645
6
C
0.646486
7
C
-0.564423
8
C
-0.061747
9
H
0.100557
10
H
0.093024
11
C
0.121610
12
O
-0.415557
13
H
0.081668
14
H
0.111447
15
O
-0.451436
16
H
0.288313
17
H
0.126269
18
H
0.118840
19
H
0.145846
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
43.9628
3.1746
2
A
76.7768
2.4749
3
A
140.9312
8.2412
4
A
166.0687
6.0331
5
A
192.8963
9.9475
6
A
214.4148
4.8717
7
A
263.2505
1.8793
8
A
317.8094
2.8276
9
A
342.2287
84.1278
10
A
371.7628
5.9157
11
A
416.4018
17.5880
12
A
485.9427
3.7877
13
A
510.5007
3.7346
14
A
575.8867
7.4253
15
A
606.0435
9.4794
16
A
625.9958
27.4648
17
A
747.0661
2.6079
18
A
755.2530
31.2338
19
A
782.7061
34.0790
20
A
842.6542
28.1269
21
A
891.6279
16.5210
22
A
957.7191
1.2508
23
A
991.7198
9.3567
24
A
1020.6109
68.7351
25
A
1023.8498
4.6069
26
A
1127.4943
69.7543
27
A
1169.4070
59.9796
28
A
1170.3822
31.1306
29
A
1179.9791
108.2129
30
A
1204.7277
34.7507
31
A
1268.9614
104.3297
32
A
1301.8001
343.9624
33
A
1307.2653
1.9265
34
A
1360.1329
18.8999
35
A
1419.1270
46.3529
36
A
1461.1488
123.4769
37
A
1474.1347
14.5056
38
A
1488.3357
6.6603
39
A
1510.5587
17.2317
40
A
1548.6097
66.6353
41
A
1616.3408
15.9467
42
A
1635.0706
128.9115
43
A
1752.0799
319.2692
44
A
2890.5922
114.0132
45
A
3024.5119
63.9613
46
A
3106.9549
27.7015
47
A
3140.1651
11.2708
48
A
3158.9182
5.2300
49
A
3168.2797
5.1873
50
A
3192.7574
3.8730
51
A
3821.0182
71.3950
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER