WebMO Job Summary
513489: C4H9Br 1-bromobutane in acetonitrile, Optimize + Vib Freq - Gaussian
Raw Output
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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
CS
Basis
6-31G(d)
RB3LYP Energy
-2729.56587046 Hartree
ZPE
0.123607 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2729.435408 Hartree
Enthalpy
-2729.434463 Hartree
Free Energy
-2729.474341 Hartree
C
v
22.650 cal/mol-K
Entropy
83.929 cal/mol-K
Dipole Moment
2.9838 Debye
Server
batch (526529)
CPU time
1045.6 sec
Geometry Sequence Energies
Step
Energy
0
-2729.56150643
1
-2729.56528551
2
-2729.56584576
3
-2729.56586844
4
-2729.56587046
5
-2729.56587046
6
-2729.56587046
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.67395
0.52282669499
b
0.89531
0.02986432701
c
0.86523
0.02886096621
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
96.1212
1.0413
2
A"
110.7333
0.3939
3
A'
138.1650
1.6378
4
A"
249.7617
0.0328
5
A'
269.3575
4.9403
6
A'
386.7759
1.5367
7
A'
622.8550
63.7977
8
A"
745.2276
8.8290
9
A"
785.9207
0.0082
10
A'
907.1076
1.2544
11
A"
924.0255
2.0596
12
A'
1030.1462
5.6723
13
A'
1061.8681
3.7913
14
A"
1074.2382
0.3020
15
A'
1126.1508
4.0799
16
A"
1239.0270
0.5534
17
A'
1247.3137
69.5861
18
A"
1318.3138
0.2479
19
A'
1339.5754
17.9167
20
A"
1342.3722
0.4810
21
A'
1405.0843
8.7401
22
A'
1433.7072
1.2377
23
A'
1503.0454
1.8479
24
A'
1505.9787
1.3858
25
A"
1519.3598
7.3956
26
A'
1520.1273
0.4501
27
A'
1534.7842
5.8796
28
A'
3033.1631
35.3089
29
A'
3043.2552
32.2586
30
A'
3052.1696
48.9188
31
A"
3061.9125
11.3547
32
A"
3093.0001
25.5790
33
A"
3109.2262
103.0192
34
A'
3114.0323
55.0362
35
A'
3122.7544
24.8798
36
A"
3190.3622
14.3457
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK