WebMO Job Summary
513490: C4H9Br S-2-bromobutane in acetonitrile, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=Connec
Stoichiometry
C
4
H
9
Br
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2729.57041137 Hartree
ZPE
0.123117 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2729.440517 Hartree
Enthalpy
-2729.439573 Hartree
Free Energy
-2729.478686 Hartree
C
v
23.360 cal/mol-K
Entropy
82.321 cal/mol-K
Dipole Moment
3.0991 Debye
Server
batch (526530)
CPU time
1828.8 sec
Geometry Sequence Energies
Step
Energy
0
-2729.56308999
1
-2729.56858852
2
-2729.57011762
3
-2729.57036231
4
-2729.57040592
5
-2729.57041117
6
-2729.57041137
7
-2729.57041137
8
-2729.57041137
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.79607
0.12662326549
b
2.21222
0.07379171627
c
1.48471
0.04952459478
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
114.0812
0.1504
2
A
196.2744
1.4555
3
A
232.7928
0.2132
4
A
249.9052
0.8658
5
A
288.6800
4.9035
6
A
347.7688
5.7343
7
A
451.7368
2.8721
8
A
512.7863
40.7754
9
A
794.0524
24.6065
10
A
849.3636
13.3366
11
A
974.4556
14.6034
12
A
1013.8582
14.7885
13
A
1038.1512
2.9222
14
A
1077.2206
0.6401
15
A
1133.6314
3.0532
16
A
1179.3727
43.0729
17
A
1240.0573
54.7070
18
A
1320.8834
23.8002
19
A
1338.2046
9.2063
20
A
1413.0391
1.0111
21
A
1434.4009
2.0738
22
A
1435.7238
7.3216
23
A
1493.3823
1.6458
24
A
1507.4890
10.2520
25
A
1514.7302
1.5849
26
A
1517.7362
10.2119
27
A
1527.1739
6.8935
28
A
3027.2125
29.9254
29
A
3050.4213
44.6369
30
A
3051.8562
20.4755
31
A
3075.6966
14.6444
32
A
3115.2353
14.8429
33
A
3116.9949
42.8912
34
A
3128.9438
18.1466
35
A
3131.0584
57.7042
36
A
3147.5612
36.6250
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.