WebMO Job Summary
262020: C11H14O4 S vanillin acetone aldol addition product, 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
Method
B3LYP
Stoichiometry
C
11
H
14
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-728.716913171 Hartree
ZPE
0.234929 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-728.466584 Hartree
Enthalpy
-728.465640 Hartree
Free Energy
-728.525928 Hartree
C
v
57.072 cal/mol-K
Entropy
126.888 cal/mol-K
Dipole Moment
3.6956 Debye
Server
class (262965)
CPU time
38870.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-728.712400667
1
-728.712926812
2
-728.713006201
3
-728.714508871
4
-728.715098466
5
-728.715785136
6
-728.716145629
7
-728.716540794
8
-728.716786035
9
-728.716885039
10
-728.716908271
11
-728.716911937
12
-728.716912845
13
-728.716913094
14
-728.716913131
15
-728.716913156
16
-728.716913171
17
-728.716913171
18
-728.716913171
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.46107
0.04873604926
b
0.25091
0.00836945671
c
0.23149
0.00772167524
Partial Charges
Atom
Symbol
Charge
1
C
-0.137827
2
O
-0.567473
3
C
0.417715
4
C
-0.064348
5
C
-0.149209
6
C
0.427890
7
C
-0.366374
8
C
-0.146171
9
H
0.086487
10
H
0.106369
11
C
0.168001
12
C
-0.268254
13
C
0.551503
14
C
-0.609949
15
H
0.148054
16
H
0.137122
17
H
0.147228
18
O
-0.470552
19
H
0.145100
20
H
0.126145
21
O
-0.397743
22
H
0.284155
23
H
0.098666
24
H
0.087372
25
O
-0.477446
26
H
0.306909
27
H
0.138566
28
H
0.137740
29
H
0.140326
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.6747
3.9230
2
A
46.9941
1.8174
3
A
55.9091
1.1820
4
A
76.9786
1.9444
5
A
83.1362
3.8189
6
A
111.5262
0.1220
7
A
157.1870
2.0459
8
A
178.5837
2.9840
9
A
211.2047
7.0995
10
A
235.0218
1.6595
11
A
236.2648
0.4688
12
A
255.1886
1.6239
13
A
320.0403
3.3197
14
A
343.3074
0.4957
15
A
353.7648
1.2902
16
A
412.0297
7.9357
17
A
425.8127
84.3345
18
A
454.0686
4.6105
19
A
467.0470
1.1770
20
A
502.9496
22.9157
21
A
509.9293
3.7084
22
A
580.2745
117.5764
23
A
587.0915
13.5115
24
A
602.7592
16.4229
25
A
626.3062
9.0001
26
A
643.2899
4.3242
27
A
739.6870
0.2295
28
A
753.0758
2.4247
29
A
776.3710
33.3116
30
A
814.2412
43.7727
31
A
832.3399
11.6073
32
A
856.2945
3.2411
33
A
892.3255
17.3245
34
A
933.0249
13.0906
35
A
945.4783
2.8269
36
A
973.2346
14.9352
37
A
981.7580
4.6852
38
A
1052.2236
47.7122
39
A
1077.1821
5.5703
40
A
1098.9124
46.7415
41
A
1148.0814
64.9535
42
A
1166.9286
2.0371
43
A
1172.5840
0.7010
44
A
1183.1494
71.0451
45
A
1197.5114
17.2434
46
A
1224.2219
15.5484
47
A
1231.1090
61.5593
48
A
1244.5936
131.9745
49
A
1270.7248
95.8966
50
A
1292.6028
257.7709
51
A
1325.2206
24.9561
52
A
1339.6023
25.7669
53
A
1367.2507
11.3395
54
A
1384.5368
80.0674
55
A
1390.4051
43.3543
56
A
1428.9321
35.7125
57
A
1442.8894
42.8803
58
A
1463.5564
17.5965
59
A
1476.0384
20.8497
60
A
1476.6457
17.5831
61
A
1489.0568
24.8824
62
A
1491.5513
9.1416
63
A
1506.6363
20.9215
64
A
1545.6342
193.5771
65
A
1628.3835
35.7297
66
A
1661.4093
3.8808
67
A
1754.5052
169.6198
68
A
2975.3229
29.2184
69
A
3011.7834
53.6815
70
A
3015.2770
7.6565
71
A
3029.0300
3.0549
72
A
3056.3107
7.9070
73
A
3070.7703
29.9096
74
A
3083.3980
6.8371
75
A
3132.4042
19.3225
76
A
3137.0179
10.2876
77
A
3164.7947
5.9617
78
A
3192.2318
6.0259
79
A
3209.4586
2.5517
80
A
3737.8859
161.5843
81
A
3776.0803
106.6344
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964