WebMO Job Summary
514867: C5H12 neopentane 240ยบ, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
5
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-197.762907523 Hartree
ZPE
0.161379 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-197.595446 Hartree
Enthalpy
-197.594501 Hartree
Free Energy
-197.630250 Hartree
C
v
22.732 cal/mol-K
Entropy
75.239 cal/mol-K
Dipole Moment
0.1092 Debye
Server
batch (527907)
CPU time
1625.9 sec
Geometry Sequence Energies
Step
Energy
0
-197.760946608
1
-197.761571854
2
-197.762812681
3
-197.762892990
4
-197.762911162
5
-197.762125750
6
-197.762828704
7
-197.762904908
8
-197.762907372
9
-197.762904542
10
-197.762907486
11
-197.762907523
12
-197.762907523
13
-197.762907523
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.76433
0.22563376161
b
3.49349
0.11653028309
c
2.67453
0.08921271795
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-135.9207
0.0092
2
A
236.1603
0.0009
3
A
273.0474
0.0100
4
A
286.9115
0.0195
5
A
297.7396
0.0360
6
A
373.0305
0.0120
7
A
392.4223
0.1346
8
A
493.8086
0.8392
9
A
743.9170
1.5966
10
A
779.1878
1.0605
11
A
914.2779
0.3350
12
A
934.0222
0.7990
13
A
971.7976
0.3782
14
A
1026.5607
1.8573
15
A
1054.9534
2.1142
16
A
1065.7022
1.2138
17
A
1162.1663
4.5819
18
A
1197.7037
0.5058
19
A
1217.6926
0.5631
20
A
1332.8238
0.2612
21
A
1369.0601
6.7966
22
A
1379.1230
3.5213
23
A
1396.6238
1.3283
24
A
1428.6946
3.3838
25
A
1441.5680
2.5235
26
A
1452.0079
2.8107
27
A
1516.2629
1.5265
28
A
1520.9202
0.8614
29
A
1526.1156
0.8957
30
A
1530.6078
2.5890
31
A
1533.3013
7.4077
32
A
1544.9000
10.9393
33
A
1548.5354
3.1769
34
A
3015.4082
14.7532
35
A
3031.8509
19.7754
36
A
3035.7863
48.3704
37
A
3043.5500
11.5632
38
A
3051.1356
25.6120
39
A
3064.1005
27.3775
40
A
3096.4125
19.0838
41
A
3103.8031
24.8709
42
A
3106.8522
86.0752
43
A
3110.5206
33.1920
44
A
3112.7669
15.1467
45
A
3123.5406
82.9018
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)