WebMO Job Summary
726569: C4H9Br 1-bromo-2-methylpropane (-170.9), 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
-2732.05016952 Hartree
ZPE
0.122006 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2731.921378 Hartree
Enthalpy
-2731.920434 Hartree
Free Energy
-2731.959672 Hartree
C
v
23.373 cal/mol-K
Entropy
82.583 cal/mol-K
Dipole Moment
2.3399 Debye
Server
batch (740859)
CPU time
3326.3 sec
Geometry Sequence Energies
Step
Energy
0
-2732.05012976
1
-2732.05016287
2
-2732.05016891
3
-2732.05016952
4
-2732.05016952
5
-2732.05016952
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.44557
0.24835748203
b
1.37306
0.04580035166
c
1.21984
0.04068948259
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
100.4879
0.8598
2
A
184.4748
1.2689
3
A
216.4437
0.0446
4
A
243.1714
0.2617
5
A
297.7670
1.2283
6
A
389.7695
1.1427
7
A
414.8640
0.7041
8
A
639.9696
30.8696
9
A
808.7005
2.2899
10
A
862.6428
3.1393
11
A
931.7545
8.1363
12
A
949.8345
4.3838
13
A
967.2008
0.5429
14
A
1073.7174
2.1946
15
A
1121.9189
2.0913
16
A
1191.2307
4.2303
17
A
1235.0386
3.7930
18
A
1254.2493
39.8574
19
A
1344.2855
2.5251
20
A
1378.1330
1.2166
21
A
1403.4362
7.1605
22
A
1422.3522
8.0993
23
A
1474.8188
2.7320
24
A
1490.3428
0.9587
25
A
1494.3997
5.2724
26
A
1503.9401
7.3206
27
A
1512.3347
13.2753
28
A
3017.9463
22.5038
29
A
3018.6728
7.8019
30
A
3026.6519
22.7577
31
A
3076.8949
9.5497
32
A
3081.9379
22.6522
33
A
3084.2478
26.1856
34
A
3089.5198
40.3986
35
A
3104.6267
17.8076
36
A
3146.7862
5.7446
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER