WebMO Job Summary
152146: Vanillin, 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 Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.491054583 Hartree
ZPE
0.146209 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.334817 Hartree
Enthalpy
-535.333872 Hartree
Free Energy
-535.380365 Hartree
C
v
37.541 cal/mol-K
Entropy
97.851 cal/mol-K
Dipole Moment
5.2182 Debye
Server
batch (154590)
CPU time
9289.9 sec
Geometry Sequence Energies
Step
Energy
0
-535.490606206
1
-535.491000307
2
-535.491051992
3
-535.491054583
4
-535.491054583
5
-535.491054583
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.88699
0.06294321120
b
0.77440
0.02583120353
c
0.55100
0.01837938165
Partial Charges
Atom
Symbol
Charge
1
C
-0.129205
2
O
-0.568917
3
C
0.217056
4
C
-0.377133
5
C
0.514907
6
C
-0.200115
7
C
-0.004756
8
C
0.182391
9
O
-0.458858
10
H
0.311013
11
H
0.103479
12
H
0.121568
13
C
0.110617
14
O
-0.416294
15
H
0.071461
16
H
0.094781
17
H
0.143878
18
H
0.142065
19
H
0.142065
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
75.6482
1.5394
2
A"
98.8562
5.0461
3
A"
158.1992
4.9847
4
A'
163.6163
3.5388
5
A"
219.3350
2.9991
6
A'
239.9404
2.2482
7
A"
279.1237
2.2941
8
A'
342.3426
8.8409
9
A"
344.7918
0.6721
10
A'
399.7266
1.9594
11
A"
460.1878
31.2753
12
A"
472.5735
71.1344
13
A'
516.8481
9.1057
14
A'
557.2931
19.5136
15
A"
591.8334
9.0170
16
A'
651.2639
10.9499
17
A"
733.6299
0.1789
18
A'
788.3767
48.1131
19
A'
807.7488
16.2654
20
A"
846.1196
25.5077
21
A"
868.0416
22.5932
22
A'
938.7278
2.2304
23
A"
971.8266
0.1802
24
A"
1022.7143
0.8783
25
A'
1053.5611
55.5438
26
A'
1134.2947
61.7741
27
A"
1171.9809
0.7309
28
A'
1176.9120
68.9271
29
A'
1204.7762
115.1101
30
A'
1226.1570
102.8683
31
A'
1265.9851
92.7527
32
A'
1305.4621
362.8558
33
A'
1320.1098
19.8025
34
A'
1408.3131
30.8902
35
A'
1415.1827
26.2693
36
A'
1465.9491
3.5736
37
A'
1484.7695
4.7761
38
A"
1492.8713
10.1750
39
A'
1504.6051
42.8685
40
A'
1545.0156
137.9158
41
A'
1623.2300
225.7845
42
A'
1640.7694
20.9918
43
A'
1753.8216
329.7445
44
A'
2866.7130
120.9299
45
A'
3016.8939
41.5490
46
A"
3078.4358
26.6913
47
A'
3139.7402
15.1943
48
A'
3182.1780
5.1041
49
A'
3187.0774
1.1046
50
A'
3200.5372
2.2570
51
A'
3764.2107
131.7782
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU