WebMO Job Summary
262194: C9H10O cinnamyl alcohol, 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
9
H
10
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-424.304472745 Hartree
ZPE
0.165067 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-424.131415 Hartree
Enthalpy
-424.130471 Hartree
Free Energy
-424.172571 Hartree
C
v
31.425 cal/mol-K
Entropy
88.608 cal/mol-K
Dipole Moment
1.6945 Debye
Server
class (263139)
CPU time
4902.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-424.281914292
1
-424.302784334
2
-424.304271581
3
-424.304465737
4
-424.304472436
5
-424.304472745
6
-424.304472745
7
-424.304472745
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.50180
0.15016388438
b
0.55629
0.01855583705
c
0.49665
0.01656646079
Partial Charges
Atom
Symbol
Charge
1
C
-0.190850
2
C
-0.203826
3
C
-0.148475
4
C
1.090871
5
C
-0.174019
6
C
-0.227367
7
C
-0.054827
8
C
-0.331075
9
C
-0.407893
10
H
0.080741
11
H
0.083464
12
H
0.082990
13
H
0.082778
14
H
0.080732
15
H
0.071542
16
H
0.089490
17
O
-0.424119
18
H
0.262356
19
H
0.118743
20
H
0.118743
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-122.0655
5.6276
2
A"
-15.3614
2.0652
3
A'
105.0405
2.0809
4
A"
120.4913
14.1176
5
A"
219.3711
103.6378
6
A"
267.1938
6.4612
7
A'
301.4338
2.9605
8
A'
322.1247
0.1959
9
A"
409.1836
0.0305
10
A"
500.5314
7.2125
11
A'
523.1455
8.3941
12
A'
617.1231
7.8881
13
A'
637.1465
0.0673
14
A"
698.9149
26.2590
15
A"
744.6487
48.5517
16
A"
819.7404
2.2790
17
A'
845.8997
4.0421
18
A"
847.4008
0.1070
19
A"
921.7852
0.4822
20
A"
973.4652
0.0113
21
A"
987.0960
13.4622
22
A"
998.5377
22.2779
23
A'
1018.2235
0.9086
24
A'
1036.3591
2.0323
25
A"
1037.6108
5.6220
26
A'
1047.8021
19.1624
27
A'
1057.6093
84.1190
28
A'
1103.9616
4.5831
29
A'
1183.2568
0.2449
30
A'
1206.3263
0.2638
31
A'
1224.0493
18.0537
32
A'
1241.4090
44.1578
33
A"
1245.8791
0.1037
34
A'
1293.2430
43.8474
35
A'
1325.3977
1.4553
36
A'
1353.0071
3.8972
37
A'
1371.1311
0.3326
38
A'
1438.5733
29.4099
39
A'
1485.0648
5.5384
40
A'
1505.8706
6.5225
41
A'
1532.1829
13.2035
42
A'
1614.2604
1.8468
43
A'
1639.5061
7.5488
44
A'
1707.3876
1.1113
45
A'
2970.6054
45.7998
46
A"
2991.1676
33.7335
47
A'
3106.8623
19.3466
48
A'
3153.6458
8.1390
49
A'
3159.2853
4.9231
50
A'
3162.9542
3.3644
51
A'
3171.1852
13.3608
52
A'
3180.6198
24.1161
53
A'
3187.8879
12.7955
54
A'
3843.6124
44.1782
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR