WebMO Job Summary
610487: C8H12, 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
8
H
12
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-312.047539061 Hartree
ZPE
0.179457 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.860174 Hartree
Enthalpy
-311.859229 Hartree
Free Energy
-311.899197 Hartree
C
v
30.901 cal/mol-K
Entropy
84.118 cal/mol-K
Dipole Moment
0.2843 Debye
Server
default (2766610)
CPU time
1147.1 sec
Geometry Sequence Energies
Step
Energy
0
-312.033144066
1
-312.046669034
2
-312.047441157
3
-312.047533142
4
-312.047538187
5
-312.047538837
6
-312.047539061
7
-312.047539061
8
-312.047539061
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.35762
0.07864173821
b
2.28460
0.07620605319
c
1.63521
0.05454473441
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
100.4738
0.1313
2
B
174.7023
0.0521
3
B
242.6475
0.0257
4
A
254.6158
0.0083
5
A
285.2512
0.0287
6
B
290.7822
0.0022
7
B
426.8567
4.8259
8
A
431.3903
0.3852
9
A
561.7905
0.2352
10
B
567.7307
1.8299
11
A
635.6291
0.0756
12
B
720.9901
57.3463
13
A
753.9015
0.9733
14
A
802.4876
0.4458
15
B
863.2386
0.8993
16
B
929.4076
4.4060
17
A
937.6571
0.6824
18
B
979.4592
1.4727
19
A
988.9721
0.1924
20
A
1002.1987
1.4635
21
A
1017.8530
4.1296
22
B
1022.0248
1.0457
23
B
1062.7533
7.3399
24
B
1100.6360
1.6250
25
A
1128.1824
1.2249
26
A
1176.8875
0.1693
27
A
1196.0899
0.0869
28
B
1215.5494
0.6983
29
B
1327.7298
2.2181
30
A
1333.2646
0.3227
31
A
1367.3756
0.8176
32
B
1372.0511
0.5741
33
B
1413.1255
1.0999
34
A
1425.0172
0.0012
35
B
1433.8312
4.3458
36
A
1462.1746
0.1441
37
B
1522.4040
4.4978
38
A
1524.8805
7.3853
39
B
1528.2697
4.5266
40
A
1528.6810
0.0008
41
A
1659.0460
1.6087
42
B
1723.7863
0.9487
43
B
3017.8334
24.9187
44
A
3021.2993
23.6088
45
B
3040.2023
47.9669
46
A
3041.4675
28.6222
47
B
3105.5414
29.5930
48
A
3106.2454
29.8358
49
A
3122.2378
27.1752
50
B
3122.3340
26.3458
51
B
3161.1259
3.6335
52
A
3166.3003
4.6186
53
B
3182.2319
56.2740
54
A
3193.7291
29.2465
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.