WebMO Job Summary
527701: 2,4,4-trimethyl-1-pentene C6H16 in H2O (Product B), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
16
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-314.478960626 Hartree
ZPE
0.222095 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-314.246607 Hartree
Enthalpy
-314.245663 Hartree
Free Energy
-314.291250 Hartree
C
v
38.983 cal/mol-K
Entropy
95.946 cal/mol-K
Dipole Moment
0.6284 Debye
Server
batch (540754)
CPU time
4516.4 sec
Geometry Sequence Energies
Step
Energy
0
-314.474753385
1
-314.478500633
2
-314.478819189
3
-314.478893694
4
-314.478937762
5
-314.478953446
6
-314.478959508
7
-314.478960509
8
-314.478960626
9
-314.478960626
10
-314.478960626
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.96786
0.09899715356
b
1.33469
0.04452046622
c
1.18760
0.03961407195
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
53.4684
0.1634
2
A
116.6013
0.2186
3
A
177.7663
0.1029
4
A
195.6871
0.2819
5
A
239.5086
0.1846
6
A
272.5641
0.5660
7
A
293.8585
0.1136
8
A
298.5549
0.2420
9
A
315.7126
0.2505
10
A
380.0025
0.3061
11
A
391.8414
0.5702
12
A
411.9689
2.7604
13
A
422.8574
0.5529
14
A
461.2751
3.9907
15
A
561.7245
4.2794
16
A
695.2623
0.5198
17
A
778.8631
1.2081
18
A
838.6432
3.2644
19
A
903.0014
0.3800
20
A
915.0292
42.7370
21
A
920.8755
17.0354
22
A
946.2237
1.5962
23
A
950.8467
0.1838
24
A
971.8509
0.0563
25
A
997.0199
0.5576
26
A
1029.6640
3.2395
27
A
1057.1344
0.7007
28
A
1081.2501
1.1190
29
A
1087.6690
1.6635
30
A
1189.0856
1.9132
31
A
1237.6620
10.2597
32
A
1268.2457
23.7224
33
A
1293.9440
8.1170
34
A
1335.4202
3.1085
35
A
1371.4206
2.5235
36
A
1421.8037
6.5565
37
A
1422.2343
4.1096
38
A
1435.3026
6.6956
39
A
1449.0680
2.7452
40
A
1465.5906
0.1572
41
A
1498.4589
3.5736
42
A
1505.8201
0.6456
43
A
1508.9980
2.2649
44
A
1511.6119
1.2955
45
A
1514.7934
2.0504
46
A
1517.2906
13.6869
47
A
1527.2827
5.5561
48
A
1531.0943
1.7655
49
A
1539.6297
17.7015
50
A
1721.6384
24.8252
51
A
3023.0565
41.8792
52
A
3031.8543
55.7053
53
A
3034.5252
14.2952
54
A
3035.4872
100.0181
55
A
3043.8086
19.0188
56
A
3066.5333
42.6454
57
A
3091.2286
33.3356
58
A
3096.5735
7.7461
59
A
3097.5124
3.6268
60
A
3100.1253
95.4966
61
A
3102.6865
144.7948
62
A
3111.2102
52.3653
63
A
3118.6769
69.8774
64
A
3124.8051
25.4875
65
A
3151.0538
17.7421
66
A
3226.3603
33.9923
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME