WebMO Job Summary
726570: C4H9Br 1-bromo-2-methylpropane (-65.7), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
9
Br
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2732.05016953 Hartree
ZPE
0.122006 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2731.921378 Hartree
Enthalpy
-2731.920434 Hartree
Free Energy
-2731.959671 Hartree
C
v
23.373 cal/mol-K
Entropy
82.581 cal/mol-K
Dipole Moment
2.3398 Debye
Server
batch (740860)
CPU time
3580.3 sec
Geometry Sequence Energies
Step
Energy
0
-2732.05001741
1
-2732.05013896
2
-2732.05016659
3
-2732.05016943
4
-2732.05016953
5
-2732.05016953
6
-2732.05016953
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.44549
0.24835481352
b
1.37310
0.04580168591
c
1.21988
0.04069081685
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
100.5397
0.8596
2
A
184.5091
1.2690
3
A
216.4809
0.0445
4
A
243.1778
0.2618
5
A
297.7892
1.2295
6
A
389.8175
1.1433
7
A
414.8732
0.7040
8
A
639.8759
30.8715
9
A
808.7102
2.2894
10
A
862.6439
3.1301
11
A
931.7523
8.1280
12
A
949.8173
4.3816
13
A
967.1979
0.5515
14
A
1073.6742
2.1939
15
A
1121.9038
2.0968
16
A
1191.2138
4.2295
17
A
1235.0128
3.7870
18
A
1254.2024
39.8564
19
A
1344.2937
2.5174
20
A
1378.1780
1.2151
21
A
1403.4012
7.1351
22
A
1422.3615
8.1238
23
A
1474.8335
2.7275
24
A
1490.3417
0.9652
25
A
1494.3976
5.2777
26
A
1503.9234
7.3375
27
A
1512.3521
13.2658
28
A
3017.9406
21.8081
29
A
3018.5990
8.3588
30
A
3026.5947
22.9032
31
A
3076.9449
9.4366
32
A
3081.9697
22.8379
33
A
3084.2988
26.3718
34
A
3089.6288
40.0616
35
A
3104.4871
17.8741
36
A
3146.8105
5.7437
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN