WebMO Job Summary
402524: 2-bromobutane 3-cation, Import - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(maxstep=1,maxcycles=50,Tight,CalcFC) Geom=Conne
Stoichiometry
C
4
H
8
Br(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2728.62342197 Hartree
ZPE
0.107424 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2728.508933 Hartree
Enthalpy
-2728.507989 Hartree
Free Energy
-2728.547969 Hartree
C
v
23.862 cal/mol-K
Entropy
84.145 cal/mol-K
Dipole Moment
6.8203 Debye
Server
(0)
CPU time
975.8 sec
Geometry Sequence Energies
Step
Energy
0
-2728.62339631
1
-2728.62340830
2
-2728.62342161
3
-2728.62342196
4
-2728.62342197
5
-2728.62342197
6
-2728.62342197
7
-2728.62342197
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.88103
0.12945722604
b
2.39713
0.07995964995
c
1.55260
0.05178916142
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
81.2423
4.1603
2
A
112.9226
12.6931
3
A
222.1723
1.4942
4
A
238.2580
0.6502
5
A
284.9408
2.4556
6
A
365.6266
23.9396
7
A
465.5403
6.1521
8
A
538.9097
30.6987
9
A
626.0895
18.4484
10
A
853.1066
1.8787
11
A
913.9626
17.2395
12
A
948.8323
5.3336
13
A
1013.0289
26.3021
14
A
1062.4526
12.2909
15
A
1088.1310
56.7604
16
A
1160.5389
1.2294
17
A
1186.1141
0.7022
18
A
1280.9160
25.3042
19
A
1328.8401
75.3136
20
A
1390.5348
55.8463
21
A
1424.4951
7.5523
22
A
1463.3177
8.0580
23
A
1502.8876
12.5755
24
A
1515.2470
71.5945
25
A
1521.3247
10.7543
26
A
2842.4323
122.5855
27
A
2886.6528
80.3843
28
A
3074.4644
14.5793
29
A
3078.4511
1.9817
30
A
3147.6584
6.1559
31
A
3161.9095
0.4320
32
A
3182.3435
11.7018
33
A
3190.1442
0.3610
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.