WebMO Job Summary
401924: C8H8O2, 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
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.263080875 Hartree
ZPE
0.141296 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.112698 Hartree
Enthalpy
-460.111754 Hartree
Free Energy
-460.156119 Hartree
C
v
34.425 cal/mol-K
Entropy
93.373 cal/mol-K
Dipole Moment
4.4895 Debye
Server
batch (413096)
CPU time
5683.9 sec
Geometry Sequence Energies
Step
Energy
0
-460.228667883
1
-460.259215963
2
-460.262960957
3
-460.263074471
4
-460.263080875
5
-460.263080875
6
-460.263080875
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.68604
0.12295305975
b
0.78908
0.02632087562
c
0.65257
0.02176739216
Partial Charges
Atom
Symbol
Charge
1
C
-0.515460
2
C
0.409192
3
C
0.973736
4
C
-0.133890
5
C
0.087629
6
C
0.082104
7
C
-0.104108
8
C
-0.999124
9
H
0.095948
10
H
0.072821
11
O
-0.421914
12
H
0.273400
13
H
0.099213
14
H
0.129690
15
O
-0.473322
16
H
0.150879
17
H
0.136602
18
H
0.136602
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
60.4528
1.8160
2
A"
104.4942
0.0682
3
A"
144.0268
0.0271
4
A'
194.6450
2.4243
5
A"
280.9515
1.0502
6
A'
339.1332
1.5101
7
A"
352.1655
105.1980
8
A'
398.5444
12.5691
9
A"
418.7472
0.6936
10
A'
471.5275
7.0627
11
A"
502.2204
7.8432
12
A'
577.2140
30.8300
13
A"
595.8112
16.3754
14
A'
652.2624
1.7775
15
A'
691.2229
0.1357
16
A"
727.7126
0.0364
17
A"
809.4491
17.7519
18
A'
845.4671
13.0487
19
A"
857.2270
38.1489
20
A"
944.6370
0.2769
21
A'
956.0422
38.8664
22
A"
995.9673
0.3261
23
A'
1027.4323
0.5230
24
A"
1046.3408
0.8103
25
A'
1088.3813
4.7090
26
A'
1128.9543
13.0543
27
A'
1189.5418
297.4649
28
A'
1194.1275
2.3280
29
A'
1278.8632
290.7872
30
A'
1291.1307
29.6022
31
A'
1332.4224
14.3352
32
A'
1368.2067
29.1391
33
A'
1385.8174
55.2418
34
A'
1468.3746
2.4530
35
A'
1471.3399
13.7816
36
A"
1480.3404
10.5250
37
A'
1543.7129
26.6492
38
A'
1619.0908
111.4422
39
A'
1643.7862
169.6346
40
A'
1731.1834
205.8249
41
A'
3032.3604
3.5176
42
A"
3086.9810
7.9416
43
A'
3139.5368
12.1468
44
A'
3152.0443
14.1835
45
A'
3186.8170
1.5946
46
A'
3192.5932
4.9415
47
A'
3200.6184
3.8181
48
A'
3821.9152
84.2620
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD