WebMO Job Summary
672920: C10H12O3 UW-Bootcamp ethyl 4-methoxycinnamate, 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
10
H
12
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-614.161989654 Hartree
ZPE
0.203306 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-613.945934 Hartree
Enthalpy
-613.944989 Hartree
Free Energy
-613.998790 Hartree
C
v
46.682 cal/mol-K
Entropy
113.233 cal/mol-K
Dipole Moment
1.9201 Debye
Server
batch (686257)
CPU time
22703.6 sec
Geometry Sequence Energies
Step
Energy
0
-614.108748790
1
-614.149953241
2
-614.161421483
3
-614.161921472
4
-614.161985347
5
-614.161989307
6
-614.161989654
7
-614.161989654
8
-614.161989654
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.54948
0.08504149894
b
0.33302
0.01110835150
c
0.29619
0.00987983494
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
36.0904
1.6532
2
A"
66.7414
1.3082
3
A"
81.6591
0.7404
4
A'
94.8224
1.6391
5
A"
104.5795
0.3841
6
A"
151.5951
5.8021
7
A'
207.1027
3.4880
8
A"
228.7340
0.2090
9
A"
258.7265
0.9837
10
A'
276.9379
4.0035
11
A"
319.0402
0.0146
12
A'
320.3246
1.7912
13
A'
376.1386
10.5297
14
A"
430.1623
0.0000
15
A'
462.9072
1.9090
16
A"
518.1643
8.3209
17
A'
531.3455
1.6405
18
A'
618.9671
27.0464
19
A'
648.9452
4.8616
20
A"
709.2172
14.3302
21
A"
782.5312
36.5820
22
A'
800.7799
4.0235
23
A"
813.7076
0.6427
24
A"
824.8509
0.0897
25
A"
863.7541
29.0181
26
A'
865.1096
7.5678
27
A'
891.1488
3.1256
28
A"
978.8898
0.3950
29
A"
984.5345
0.2209
30
A'
1026.5489
1.6997
31
A'
1037.2424
31.1570
32
A'
1053.9668
93.9544
33
A'
1126.9326
189.7482
34
A'
1133.2074
13.7355
35
A'
1141.9200
65.1860
36
A"
1170.4803
0.8895
37
A"
1178.3837
3.3247
38
A'
1189.9149
254.1211
39
A'
1204.4004
9.3844
40
A'
1275.0320
747.0014
41
A'
1290.9465
51.7109
42
A"
1296.1870
0.9156
43
A'
1333.2347
4.5630
44
A'
1345.2778
110.5317
45
A'
1400.3160
15.6710
46
A'
1425.5175
8.3241
47
A'
1451.3978
1.9253
48
A'
1476.2233
5.5466
49
A"
1487.6581
7.2977
50
A"
1495.0901
9.3189
51
A'
1498.8782
3.8681
52
A'
1504.1670
32.9702
53
A'
1518.2090
8.0857
54
A'
1544.8892
63.5928
55
A'
1608.6251
3.4794
56
A'
1644.2871
220.1365
57
A'
1746.2617
299.7506
58
A'
3011.8911
53.3106
59
A'
3034.6717
19.0974
60
A'
3050.6250
16.3715
61
A"
3071.7066
30.3152
62
A"
3082.4386
1.2723
63
A'
3098.8674
27.1302
64
A"
3109.9958
37.3148
65
A'
3134.9533
18.5488
66
A'
3185.9327
3.4593
67
A'
3191.6149
0.1863
68
A'
3206.9685
3.7930
69
A'
3208.7938
6.0255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD