WebMO Job Summary
672879: C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
11
H
12
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-577.012472196 Hartree
ZPE
0.203992 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-576.795991 Hartree
Enthalpy
-576.795046 Hartree
Free Energy
-576.849480 Hartree
C
v
45.740 cal/mol-K
Entropy
114.564 cal/mol-K
Dipole Moment
5.1062 Debye
Server
batch (686216)
CPU time
21999.3 sec
Geometry Sequence Energies
Step
Energy
0
-576.975264453
1
-577.007338103
2
-577.011788818
3
-577.012434363
4
-577.012466089
5
-577.012472196
6
-577.012472196
7
-577.012472196
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.98282
0.06613975592
b
0.31344
0.01045523300
c
0.27158
0.00905893370
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
16.6309
1.0840
2
A"
63.9705
0.0521
3
A'
70.9365
0.9855
4
A"
77.6599
1.9912
5
A"
117.7757
0.1870
6
A"
142.0174
0.3370
7
A'
186.3158
0.3419
8
A'
243.2295
1.6813
9
A"
255.9698
0.6819
10
A"
273.6919
0.8993
11
A'
297.8913
2.5497
12
A"
410.8030
0.0303
13
A'
430.2078
0.5136
14
A"
492.6092
10.2947
15
A'
565.5911
7.8540
16
A'
569.2726
33.2441
17
A'
635.6772
0.2376
18
A'
653.9945
0.2152
19
A"
691.8618
21.0684
20
A"
715.7224
18.8966
21
A"
781.0166
44.4883
22
A'
832.4919
5.2696
23
A"
834.1094
2.4417
24
A"
847.3598
0.7140
25
A"
882.1462
11.0281
26
A'
900.7609
1.9764
27
A"
932.5939
0.0002
28
A"
978.7833
0.0035
29
A'
984.2848
6.1068
30
A"
998.1409
0.8090
31
A'
1019.3071
3.0623
32
A"
1027.1941
22.9245
33
A'
1048.6726
0.5466
34
A'
1068.1637
41.9771
35
A'
1104.4598
26.0100
36
A'
1125.3506
196.6576
37
A"
1174.5318
3.6273
38
A'
1184.7837
439.2353
39
A'
1185.9017
112.3334
40
A'
1206.1691
5.2202
41
A'
1230.8818
5.0250
42
A'
1308.1275
63.0430
43
A"
1308.6153
0.5068
44
A'
1347.2643
40.6205
45
A'
1362.3915
108.5711
46
A'
1368.4584
36.0473
47
A'
1400.7622
5.9696
48
A'
1422.6286
10.9836
49
A'
1484.7972
18.6016
50
A"
1484.9633
7.1253
51
A'
1500.5064
4.3325
52
A'
1519.4910
3.7924
53
A'
1532.0202
8.4567
54
A'
1613.0907
18.8280
55
A'
1637.3655
28.6848
56
A'
1663.5675
288.9756
57
A'
1765.4876
301.7321
58
A'
3016.1298
27.5287
59
A'
3037.7310
21.0961
60
A"
3058.3219
17.7529
61
A'
3102.3984
19.9378
62
A"
3113.8955
24.9023
63
A'
3152.1270
0.2959
64
A'
3162.0113
2.6114
65
A'
3166.8511
0.0033
66
A'
3175.2469
7.4536
67
A'
3182.7099
20.0851
68
A'
3190.5006
11.4102
69
A'
3205.6070
9.1196
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE HURRIEDER I GO, THE BEHINDER I GET.