WebMO Job Summary
610421: C12H14, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
12
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-465.658650156 Hartree
ZPE
0.223546 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.423279 Hartree
Enthalpy
-465.422335 Hartree
Free Energy
-465.474388 Hartree
C
v
44.391 cal/mol-K
Entropy
109.555 cal/mol-K
Dipole Moment
0.2655 Debye
Server
default (2765618)
CPU time
4945 sec
Geometry Sequence Energies
Step
Energy
0
-465.636998455
1
-465.657993412
2
-465.658428338
3
-465.658601621
4
-465.658640176
5
-465.658648556
6
-465.658649432
7
-465.658649925
8
-465.658650119
9
-465.658650156
10
-465.658650156
11
-465.658650156
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.76970
0.05903083793
b
0.50326
0.01678694665
c
0.46474
0.01550205776
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.4817
0.0028
2
A
55.5045
0.0218
3
A
71.1050
0.0270
4
A
77.1167
0.0607
5
A
111.1558
0.1526
6
A
167.1294
0.0168
7
A
244.3943
0.2547
8
A
275.7080
0.2220
9
A
287.0101
0.6287
10
A
379.1532
1.0744
11
A
397.9193
1.2703
12
A
416.6681
0.0255
13
A
470.3351
1.3246
14
A
531.2839
7.2062
15
A
603.7874
2.3717
16
A
632.4276
3.3825
17
A
639.9844
4.3534
18
A
696.1153
14.2175
19
A
715.9952
31.1522
20
A
775.9236
17.0768
21
A
855.2973
5.4391
22
A
857.8640
0.0916
23
A
868.6996
0.4389
24
A
918.7458
0.1944
25
A
936.3664
47.5811
26
A
938.4875
25.4934
27
A
942.5630
2.7834
28
A
964.0445
0.0393
29
A
987.4999
4.6858
30
A
992.8725
0.1263
31
A
1017.8615
1.0773
32
A
1029.8547
9.4710
33
A
1031.3636
6.8731
34
A
1041.7524
6.0956
35
A
1060.6222
1.5168
36
A
1098.0455
2.1692
37
A
1108.5547
3.8730
38
A
1177.9090
1.1592
39
A
1192.8013
0.0532
40
A
1216.8048
0.0511
41
A
1218.4049
0.6280
42
A
1260.9865
2.4560
43
A
1286.6456
1.0718
44
A
1325.2523
6.3824
45
A
1336.9445
0.3914
46
A
1349.0842
1.2838
47
A
1360.9140
0.8828
48
A
1365.2243
0.5574
49
A
1390.3282
0.5240
50
A
1473.7736
0.9997
51
A
1477.4226
3.2353
52
A
1502.0602
3.0402
53
A
1508.3217
3.9450
54
A
1545.1327
12.0811
55
A
1643.1679
1.5196
56
A
1662.9414
7.2614
57
A
1728.5925
6.3287
58
A
1733.5145
8.2591
59
A
3025.9686
27.3790
60
A
3035.4835
10.8973
61
A
3076.2602
16.7080
62
A
3135.8991
19.1474
63
A
3142.3752
18.5444
64
A
3155.6691
8.1895
65
A
3157.0222
5.8798
66
A
3173.0862
9.0261
67
A
3177.1060
3.5983
68
A
3187.4865
9.6762
69
A
3195.5418
44.3906
70
A
3207.5553
24.1784
71
A
3233.7561
18.3872
72
A
3234.3814
21.8293
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL