WebMO Job Summary
673298: C10H14 tert-butylbenzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-389.503579111 Hartree
ZPE
0.213951 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-389.279880 Hartree
Enthalpy
-389.278936 Hartree
Free Energy
-389.323987 Hartree
C
v
38.990 cal/mol-K
Entropy
94.819 cal/mol-K
Dipole Moment
0.3039 Debye
Server
batch (686640)
CPU time
3942.1 sec
Geometry Sequence Energies
Step
Energy
0
-389.482064157
1
-389.502863766
2
-389.503505146
3
-389.503561996
4
-389.503576196
5
-389.503577581
6
-389.503579111
7
-389.503579111
8
-389.503579111
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.54705
0.08496044287
b
0.94174
0.03141306510
c
0.81122
0.02705938653
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
53.2516
0.0077
2
A
129.2367
0.3162
3
A
229.2706
0.0607
4
A
233.5740
0.0001
5
A
275.0644
0.0292
6
A
316.5432
0.0601
7
A
320.9141
0.2881
8
A
332.1627
0.0050
9
A
348.8624
0.0479
10
A
391.7483
0.0002
11
A
418.5710
0.0016
12
A
460.5496
0.2904
13
A
537.9573
0.4559
14
A
556.6326
8.4330
15
A
636.5633
0.0008
16
A
713.8808
0.3127
17
A
717.0284
26.9466
18
A
780.6535
21.0758
19
A
848.3634
2.5673
20
A
859.8636
0.0201
21
A
923.9855
0.5797
22
A
939.4089
1.5773
23
A
948.2813
0.7583
24
A
967.4473
0.0000
25
A
973.9892
0.0807
26
A
993.5732
0.1898
27
A
1017.6324
0.4985
28
A
1052.7168
0.5118
29
A
1061.2247
6.4109
30
A
1062.2764
0.0009
31
A
1119.8362
3.8651
32
A
1142.0139
4.9808
33
A
1194.2582
0.0482
34
A
1227.0385
0.3461
35
A
1238.7342
3.6057
36
A
1242.3245
0.8748
37
A
1299.6087
18.7634
38
A
1344.2111
1.5416
39
A
1372.8015
0.0615
40
A
1426.6297
3.4974
41
A
1427.9294
6.3299
42
A
1458.5853
2.1750
43
A
1492.4195
7.0161
44
A
1512.7733
0.0056
45
A
1516.8327
0.2086
46
A
1520.2711
1.0477
47
A
1533.0093
6.6659
48
A
1538.0686
4.9285
49
A
1547.6363
0.2173
50
A
1552.3091
20.0548
51
A
1640.0052
1.4433
52
A
1664.3156
6.1138
53
A
3042.1037
28.0742
54
A
3042.3935
24.6028
55
A
3050.3042
24.1835
56
A
3107.0626
5.9919
57
A
3107.6509
3.6714
58
A
3114.5318
25.5559
59
A
3115.6047
91.6648
60
A
3120.8834
18.9343
61
A
3123.3511
45.3091
62
A
3175.5045
3.3209
63
A
3183.1056
4.2874
64
A
3193.7177
38.6486
65
A
3204.5817
31.2541
66
A
3219.9915
12.5918
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Money is a good servant but a bad master. -- French Proverb