WebMO Job Summary
402260: C10H12O, 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
10
H
12
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-463.66453177 Hartree
ZPE
0.193277 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-463.460422 Hartree
Enthalpy
-463.459477 Hartree
Free Energy
-463.508470 Hartree
C
v
40.476 cal/mol-K
Entropy
103.113 cal/mol-K
Dipole Moment
3.8009 Debye
Server
batch (413430)
CPU time
8844.2 sec
Geometry Sequence Energies
Step
Energy
0
-463.648065879
1
-463.663218044
2
-463.664425025
3
-463.664529177
4
-463.664531770
5
-463.664531770
6
-463.664531770
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.22524
0.10758242624
b
0.55418
0.01848545503
c
0.47708
0.01591367585
Partial Charges
Atom
Symbol
Charge
1
C
-0.496089
2
C
-0.473082
3
H
0.123590
4
H
0.126250
5
H
0.126250
6
C
0.951734
7
C
-0.832201
8
C
-0.086261
9
C
0.768262
10
C
-0.904818
11
C
0.105012
12
H
0.082627
13
H
0.093396
14
C
0.495170
15
C
-0.521423
16
H
0.149598
17
H
0.138459
18
H
0.138459
19
O
-0.465372
20
H
0.124113
21
H
0.093814
22
H
0.131257
23
H
0.131257
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
38.4556
0.0422
2
A"
60.4854
3.8298
3
A"
90.8502
0.0049
4
A'
158.2243
2.3622
5
A"
159.4773
0.0260
6
A"
234.0138
0.7942
7
A'
245.7991
2.4526
8
A"
297.8224
0.4098
9
A'
333.1189
1.3369
10
A'
411.9686
0.9382
11
A"
415.8446
0.0319
12
A"
474.0034
6.9041
13
A'
494.7808
0.6948
14
A'
570.6577
21.7642
15
A"
602.4310
13.3354
16
A'
652.1558
1.5504
17
A'
669.3075
5.6010
18
A"
718.5625
2.5483
19
A"
783.1005
1.8719
20
A'
803.1938
0.7812
21
A"
845.7278
18.3591
22
A"
866.1676
23.6184
23
A'
958.2655
44.0492
24
A"
972.9505
0.0205
25
A'
990.4282
2.3283
26
A"
999.6706
0.4688
27
A'
1036.4557
6.3793
28
A"
1048.6557
0.7391
29
A'
1071.1018
1.1068
30
A'
1092.1760
2.0006
31
A"
1108.3971
0.1196
32
A'
1147.5453
3.0037
33
A'
1204.0342
46.4296
34
A'
1214.5670
2.4712
35
A'
1278.3520
190.3288
36
A"
1303.0676
0.0200
37
A'
1315.1981
2.3093
38
A'
1338.9237
21.0299
39
A'
1376.4458
15.7213
40
A'
1389.2878
40.3136
41
A'
1418.9935
0.9833
42
A'
1446.7745
28.3187
43
A'
1471.8272
11.8574
44
A'
1477.0796
7.5257
45
A"
1481.3515
10.5469
46
A"
1504.1910
8.2916
47
A'
1509.6613
5.8604
48
A'
1543.9111
0.0095
49
A'
1599.1394
9.2711
50
A'
1644.1806
91.2643
51
A'
1735.6443
215.2666
52
A'
3010.4315
15.8904
53
A"
3029.3494
8.1047
54
A'
3030.3819
23.1407
55
A'
3033.6759
3.1285
56
A"
3088.7463
7.0949
57
A"
3091.0553
29.1888
58
A'
3092.6270
33.1132
59
A'
3139.4741
13.2138
60
A'
3153.3922
11.3586
61
A'
3181.2034
5.4061
62
A'
3186.4924
8.3440
63
A'
3197.4427
4.9017
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON