WebMO Job Summary
379059: C8H8O3 vanillin, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-535.316352641 Hartree
ZPE
0.147425 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.158967 Hartree
Enthalpy
-535.158023 Hartree
Free Energy
-535.204377 Hartree
C
v
37.312 cal/mol-K
Entropy
97.559 cal/mol-K
Dipole Moment
5.0556 Debye
Server
batch (390243)
CPU time
1487 sec
Geometry Sequence Energies
Step
Energy
0
-535.284663450
1
-535.314803488
2
-535.316259263
3
-535.316341475
4
-535.316351755
5
-535.316352641
6
-535.316352641
7
-535.316352641
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89249
0.06312667145
b
0.76843
0.02563206577
c
0.54844
0.01829398924
Partial Charges
Atom
Symbol
Charge
1
C
-0.216216
2
O
-0.552250
3
C
0.343267
4
C
-0.256438
5
C
0.092428
6
C
-0.169443
7
C
-0.168826
8
C
0.317750
9
O
-0.638421
10
H
0.429756
11
H
0.150828
12
H
0.162843
13
C
0.189556
14
O
-0.418437
15
H
0.091077
16
H
0.142408
17
H
0.161950
18
H
0.176230
19
H
0.161937
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
73.2182
1.9815
2
A
103.6613
4.3813
3
A
160.7995
4.8201
4
A
165.4382
3.6653
5
A
226.1040
2.3702
6
A
240.5540
1.7526
7
A
285.8051
1.2093
8
A
343.5503
9.0893
9
A
350.3620
0.4125
10
A
400.5286
1.3898
11
A
462.9364
6.9802
12
A
497.6758
108.0232
13
A
516.5234
8.0953
14
A
558.7101
18.3118
15
A
590.2801
4.1901
16
A
651.0351
10.4996
17
A
706.1115
0.0094
18
A
789.9988
40.8992
19
A
813.7892
18.8563
20
A
847.9251
24.3959
21
A
866.0328
22.9944
22
A
947.1205
2.7799
23
A
966.3438
0.0008
24
A
1028.5541
0.0284
25
A
1070.2812
41.8422
26
A
1144.5534
49.3961
27
A
1186.4023
0.6682
28
A
1194.0443
76.7662
29
A
1218.8156
96.9111
30
A
1241.3578
112.5267
31
A
1287.8350
94.8125
32
A
1329.6859
288.6722
33
A
1335.4677
92.6588
34
A
1430.3575
12.4161
35
A
1441.4578
38.2865
36
A
1485.5085
11.4550
37
A
1509.1922
3.1683
38
A
1518.7244
6.8156
39
A
1534.0135
47.6071
40
A
1565.0365
133.7632
41
A
1644.8723
193.5220
42
A
1663.2200
31.6685
43
A
1793.6925
270.1201
44
A
2888.6385
147.6488
45
A
3034.9511
44.1665
46
A
3097.3906
35.9508
47
A
3165.7911
20.4529
48
A
3204.6679
7.4049
49
A
3214.4293
2.3153
50
A
3228.3951
3.3271
51
A
3690.0428
110.6979
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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