WebMO Job Summary
124580: cis-Ethyl 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
-577.017758465 Hartree
ZPE
0.204742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-576.800758 Hartree
Enthalpy
-576.799814 Hartree
Free Energy
-576.853601 Hartree
C
v
45.267 cal/mol-K
Entropy
113.203 cal/mol-K
Dipole Moment
1.0056 Debye
Server
batch (127019)
CPU time
18543.3 sec
Geometry Sequence Energies
Step
Energy
0
-577.017755361
1
-577.017757498
2
-577.017756741
3
-577.017758465
4
-577.017758465
5
-577.017758465
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.81405
0.09386660421
b
0.31387
0.01046957626
c
0.28337
0.00945220577
Partial Charges
Atom
Symbol
Charge
1
C
0.176464
2
O
-0.417713
3
C
0.460579
4
C
-0.267055
5
C
-0.393396
6
C
1.375969
7
C
-0.193998
8
C
-0.218274
9
C
-0.081981
10
C
-0.339948
11
C
-0.454509
12
H
0.166142
13
H
0.088371
14
H
0.087422
15
H
0.085016
16
H
0.086024
17
H
0.088173
18
H
0.099819
19
O
-0.481109
20
C
-0.498011
21
H
0.127078
22
H
0.123997
23
H
0.123997
24
H
0.128470
25
H
0.128470
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
21.0062
0.5985
2
A"
36.5973
0.7394
3
A"
71.0967
1.0082
4
A'
98.0433
0.7627
5
A"
119.5940
1.1982
6
A'
176.3652
3.1790
7
A"
183.8060
4.3413
8
A'
243.6517
1.0184
9
A"
258.9490
1.2037
10
A'
321.5740
14.0994
11
A"
378.1081
1.1727
12
A'
403.3437
5.9143
13
A"
415.2743
0.2669
14
A"
501.7583
7.5275
15
A'
534.6170
8.6055
16
A'
598.1717
0.8549
17
A'
642.1231
0.2916
18
A"
692.9922
9.5423
19
A"
713.9119
39.8768
20
A'
760.3778
2.1408
21
A"
791.2960
7.8841
22
A"
813.4681
5.1437
23
A'
828.5479
2.6975
24
A"
849.0969
44.0283
25
A"
861.3090
2.9434
26
A'
901.5644
1.6569
27
A"
949.1997
5.4179
28
A'
961.3508
7.4132
29
A"
989.4658
0.2285
30
A"
1019.4854
0.7891
31
A'
1020.4955
0.1947
32
A"
1027.2432
0.1533
33
A'
1045.9757
56.7006
34
A'
1054.3585
2.5385
35
A'
1110.7875
15.9571
36
A'
1136.0436
4.6425
37
A"
1177.8885
3.2471
38
A'
1181.7432
980.1650
39
A'
1185.9856
21.9499
40
A'
1198.4993
8.1126
41
A'
1217.7642
1.8640
42
A'
1293.5044
19.5337
43
A"
1297.2485
0.9508
44
A'
1355.5586
0.1089
45
A'
1382.1135
8.3705
46
A'
1395.6616
5.4889
47
A'
1424.1036
15.8360
48
A'
1468.4949
18.2926
49
A"
1487.5558
7.1646
50
A'
1493.4935
34.4478
51
A'
1498.3802
2.0835
52
A'
1517.0967
6.7365
53
A'
1530.5038
9.7999
54
A'
1606.4238
28.0365
55
A'
1634.6666
39.7666
56
A'
1658.6936
178.2424
57
A'
1743.0455
150.3797
58
A'
3036.1924
23.0592
59
A'
3049.2828
13.1301
60
A"
3081.9679
2.5211
61
A'
3100.3801
24.5815
62
A"
3111.2621
35.9124
63
A'
3119.5426
7.6472
64
A'
3157.0651
5.0237
65
A'
3164.9110
1.4061
66
A'
3175.7830
7.8165
67
A'
3176.0744
20.0358
68
A'
3187.0764
18.8499
69
A'
3232.3864
39.5792
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE