WebMO Job Summary
536064: C6H14OCl(-1) E2 trans Zaitsev TS, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity FREQ
Stoichiometry
C
6
H
14
ClO(1-)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-772.564597545 Hartree
ZPE
0.186328 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.366544 Hartree
Enthalpy
-772.365600 Hartree
Free Energy
-772.417328 Hartree
C
v
39.126 cal/mol-K
Entropy
108.871 cal/mol-K
Dipole Moment
1.5117 Debye
Server
batch (549117)
CPU time
27496.6 sec
ÿ ??/TR>
Geometry Sequence Energies
Step
Energy
0
-772.366129157
1
-772.506080247
2
-772.553429416
3
-772.563173798
4
-772.563775381
5
-772.563325757
6
-772.563836044
7
-772.564356215
8
-772.564554349
9
-772.564563876
10
-772.564566023
11
-772.564570677
12
-772.564581652
13
-772.564590342
14
-772.564597239
15
-772.564597545
16
-772.564597545
17
-772.564597545
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.98591
0.09959923675
b
0.57550
0.01919661368
c
0.50663
0.01689935776
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-582.2567
5999.5604
2
A
37.5144
0.6350
3
A
59.1105
4.9408
4
A
68.3036
25.9374
5
A
81.6828
10.5397
6
A
131.8591
5.2619
7
A
157.6541
11.3374
8
A
178.6174
2.2265
9
A
201.7571
4.5898
10
A
253.5710
1.0875
11
A
274.8896
7.4953
12
A
288.7576
1.5648
13
A
316.9419
15.8192
14
A
430.6481
45.3058
15
A
470.1569
11.6637
16
A
489.1620
11.9949
17
A
803.2365
1.2529
18
A
821.2378
1352.4956
19
A
875.8467
38.8186
20
A
879.0704
24.0945
21
A
913.2111
1234.2343
22
A
968.7957
248.0124
23
A
1013.5609
143.8200
24
A
1058.8821
37.0589
25
A
1066.8895
6.7424
26
A
1087.0212
123.3460
27
A
1125.2494
134.8370
28
A
1168.3857
36.0844
29
A
1190.5800
3.2318
30
A
1211.9810
147.0894
31
A
1279.4872
260.3371
32
A
1314.4320
18.3038
33
A
1329.7970
23.7097
34
A
1384.5521
162.2262
35
A
1405.0587
14.1617
36
A
1420.5583
7.8223
37
A
1429.4344
24.3799
38
A
1471.0032
136.8598
39
A
1491.2120
22.4888
40
A
1503.4025
2.6449
41
A
1508.2466
8.1347
42
A
1509.5433
1.6694
43
A
1513.6132
10.5270
44
A
1517.2637
62.9883
45
A
1527.1827
21.6179
46
A
1549.0419
65.2430
47
A
1576.1056
114.4944
48
A
2767.5110
262.5539
49
A
2790.3198
370.2262
50
A
3009.9922
76.2269
51
A
3026.8853
62.0881
52
A
3032.2436
14.2959
53
A
3049.9115
25.7696
54
A
3072.1348
115.2437
55
A
3083.5291
10.6479
56
A
3083.7990
149.5066
57
A
3095.2245
67.3232
58
A
3110.4553
16.1613
59
A
3146.5153
13.5066
60
A
3165.6135
50.3206
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR